| 122 record(s) printed from Clarivate Web of Science |
| 記錄 1，共 122 個 |
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| 作者: Lin, J (Lin, J); Lee, MH (Lee, MH); Liu, ZP (Liu, ZP); Chen, CT (Chen, CT); Pickard, CJ (Pickard, CJ) |
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| 摘要: Electronic structure calculations of beta-BaB2O4 from first principles are performed based on a plane-wave pseudopotential method, and the linear optical properties are then obtained. The static second-harmonic generation (SHG) coefficients are calculated at the independent-particle level with a formalism originally given by Aversa and Sipe [Phys. Rev. B 52, 14 636 (1995)] and later rearranged by Rashkeev et al. [Phys. Rev. B 57, 3905 (1998)] to explicitly show Kleinman's symmetry. The formalism is improved to be more efficient in reducing the k points necessary for convergence. A real-space atom-cutting method is suggested to analyze the respective contributions of various transitions among ions and ion groups to optical response. The contribution of the cation Ba to SHG effects is found to be not important but non-negligible, while its contribution to birefringence is negligible. [S0163-1829(99)13839-6]. |
| KeyWords Plus: INITIO TOTAL-ENERGY; 2ND-HARMONIC GENERATION; ELECTRONIC-STRUCTURE; FIRST-PRINCIPLES; SEMICONDUCTORS; PSEUDOPOTENTIALS; LIB3O5; SUSCEPTIBILITY; BAB2O4; COEFFICIENTS |
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Acad Sinica, Fujian Inst Res Struct Matter, Fuzhou 350002, Fujian, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. Natl Ctr High Performance Comp, Hsinchu, Taiwan. |
| 通訊地址: Lin, J (通訊作者)， CALTECH, Dept Mat Sci, Mailbox 138-78, Pasadena, CA 91125 USA. |
| Affiliations: Chinese Academy of Sciences; Fujian Institute of Research on the Structure of Matter, CAS; Tamkang University |
| 記錄 2，共 122 個 |
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| 作者: Lee, MH (Lee, MH); Yang, CH (Yang, CH); Jan, JH (Jan, JH) |
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| 摘要: Through three case studies, plane wave pseudopotential density functional theory calculations are performed to investigate the mechanism of second harmonic generation (SHG) of the nonlinear optical materials. We want to know how SHG coefficients are affected by: (1) anion substitution in AgGa(SxSe1-x)(2); (2) the isomeric effect in push-pull benzenes; and (3) the length of pi-conjugate chain in push-pull polyenes. A sum-over-states type formalism is used for the evaluation of static SHG coefficients. Orbital contribution to the beta or chi((2)) can be decomposed on a (energy) level-by-level basis by partially summing only two out of all three band indices. Through such process that we proposed, the dominant orbitals that give major contribution to a SHG process can then be identified and analyzed. These so-called "band-resolved" plots of SHG coefficient are sensitive to the variation of structure and configuration of the materials, and can thus be used to study the detailed mechanism of SHG processes in crystals and molecules. |
| KeyWords Plus: PUSH-PULL POLYENE; CONJUGATED ORGANIC-MOLECULES; VIBRATIONAL CONTRIBUTIONS; HYPERPOLARIZABILITIES; MECHANISM; LENGTH; POLARIZABILITY; SEMICONDUCTORS; GENERATION; DYNAMICS |
| 地址: Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Lee, MH (通訊作者)， Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| Affiliations: Tamkang University |
| 記錄 3，共 122 個 |
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| 作者: Lin, ZS (Lin, Zheshuai); Jiang, XX (Jiang, Xingxing); Kang, L (Kang, Lei); Gong, PF (Gong, Pifu); Luo, SY (Luo, Siyang); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: With the development of laser technology and related scientific fields, understanding of the structure-property relationships in nonlinear optical (NLO) crystals is becoming more and more important. In this article, first-principles studies based on density functional theory, and their applications to elucidate the microscopic origins of the linear and NLO properties in NLO crystals, are reviewed. The ab initio approaches have the ability to accurately predict the optical properties in NLO crystals, and the developed analysis tools are vital to investigating their intrinsic mechanism. This microscopic understanding has further guided molecular engineering design for NLO crystals with novel structures and properties. It is anticipated that first-principle material approaches will greatly improve the search efficiency and greatly help experiments to save resources in the exploration of new NLO crystals with good performance. |
| 作者關鍵字: first-principles studies; nonlinear optical crystals; structure-property relation; molecular engineering design |
| KeyWords Plus: STRONG 2ND-HARMONIC GENERATION; ALKALINE BERYLLIUM BORATE; DENSITY-FUNCTIONAL THEORY; BOND-CHARGE CALCULATION; ELECTRONIC-STRUCTURE; ULTRAVIOLET REGION; ALUMINUM BORATE; MIXED HALIDE; BAND-GAP; UV |
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[Lin, Zheshuai; Jiang, Xingxing; Kang, Lei; Gong, Pifu; Luo, Siyang] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, Key Lab Funct Crystals & Laser Technol, Beijing 100190, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 251, Taiwan. [Jiang, Xingxing; Kang, Lei; Gong, Pifu] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, Key Lab Funct Crystals & Laser Technol, Beijing 100190, Peoples R China. |
| 電子郵件地址: zslin@mail.ipc.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS |
| 記錄 4，共 122 個 |
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| 作者: Chen, CW (Chen, CW); Lee, MH (Lee, MH); Clark, SJ (Clark, SJ) |
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| 摘要: The electronic structures of carbon (C) and boron nitride (BN) nanotubes under a transverse electric field were investigated through the first-principles pseudopotential density-functional theory (DFT) calculations. It was found that band gap modifications occur both in the semiconducting C and BN nanotubes under an external electric field by inducing a semi conductor-metal transition. The variations of the band gap sizes with transverse electric fields are very different between C and BN nanotubes. In the semiconducting C nanotube, a sharp semiconductor-metal transition does not occur until a threshold electric field is achieved; the BN nanotube, on the other hand, shows a gradual reduction of the band gap size once an external electric field is applied due to the larger ionicity of BN bonds. In addition, the semiconductor-metal transition in both C and BN nanotubes occurs at a lower value of electric field with increasing diameter. The ability to tune the band gap in both C and BN nanotubes by an external electric field provides the possibility for future electronic and electro-optic nanodevice applications. |
| KeyWords Plus: PSEUDOPOTENTIALS |
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Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei, Taiwan. Tamkang Univ, Dept Phys, Taipei, Taiwan. Univ Durham, Dept Phys, Durham DH1 3LE, England. |
| 通訊地址: Chen, CW (通訊作者)， Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei, Taiwan. |
| Affiliations: National Taiwan University; Tamkang University; Durham University |
| 記錄 5，共 122 個 |
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| 作者: Michaelides, A (Michaelides, A); Hu, P (Hu, P); Lee, MH (Lee, MH); Alavi, A (Alavi, A); King, DA (King, DA) |
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| 摘要: For many decades it has been assumed that an adsorbate centered above a metal surface and with a net negative charge should increase the work function of the surface. However, despite their electronegativity, N adatoms on W{100} cause a significant work function decrease. Here we present a resolution of this anomaly. Using density functional theory, we demonstrate that while the N atom carries a negative charge, of overriding importance is a reduction in the surface overspill electron density into the vacuum, when that charge is engaged in bonding to the adatom. This novel interpretation is fundamentally important in the general understanding of work function changes induced by atomic adsorbates. |
| KeyWords Plus: SINGLE-CRYSTAL PLANES; NITROGEN; TUNGSTEN; CHEMISORPTION |
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Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England. Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland. Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. |
| 通訊地址: King, DA (通訊作者)， Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England. |
| Affiliations: University of Cambridge; Queens University Belfast; Tamkang University |
| 記錄 6，共 122 個 |
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| 作者: Lin, ZS (Lin, ZS); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Lee, MH (Lee, MH) |
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| 摘要: Electronic structure calculations of BiB3O6 crystal from first principles are performed based on a plane-wave pseudopotential method. The linear refractive indices and the static second-harmonic generation (SHG) coefficients are also calculated by the SHG formula improved by our group. The calculated values are in good agreement with the experimental values. A real-space atom-cutting method is adopted to analyze the respective contributions of the cation and anionic groups to the optical response. The results show that the contribution of the (BiO4)(5-) anionic group to the SHG coefficients is more pronounced than that of the (BO3)(3-) and (BO4)(5-) groups. (C) 2001 American Institute of Physics. |
| KeyWords Plus: PSEUDOPOTENTIALS; ENERGY; SEMICONDUCTORS; GROWTH |
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Chinese Acad Sci, Fujian Inst Res Struct Matter, Fuzhou 350002, Fujian, Peoples R China. Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Fujian Inst Res Struct Matter, POB 143, Fuzhou 350002, Fujian, Peoples R China. |
| Affiliations: Chinese Academy of Sciences; Fujian Institute of Research on the Structure of Matter, CAS; Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University |
| 記錄 7，共 122 個 |
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| 作者: Guo, JQ (Guo, Junqiu); Liao, X (Liao, Xin); Lee, MH (Lee, Ming-Hsien); Hyett, G (Hyett, Geoff); Huang, CC (Huang, Chung-Che); Hewak, DW (Hewak, Daniel W.); Mailis, S (Mailis, Sakellaris); Zhou, W (Zhou, Wei); Jiang, Z (Jiang, Zheng) |
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| 摘要: Synergetic experimental and DFT insights of energy band structures and photogenerated rate-limiting reactive species are indispensable to design impurity-doped photocatalysts for photocatalytic environment remediation and solar fuels. Herein, despite the larger bandgap (Eg) of the Zn-doped BiOBr samples, they exhibited superior activity to BiOBr in the photocatalytic water splitting but impaired the photodegradation of Rhodamine B under visible-light illumination. Based on the spectral and electrochemical impedance characterisations and DFT simulations, the wider bandgaps of Zn-doped BiOBr samples were explicitly assigned to the more positive valence band maxima (VBM) and more negative conduction band minima (CBM). The enhanced photocatalytic water splitting on the Zn-doped BiOBr was arisen from the higher redox chemical potentials of charge carriers on respective CBM and VBM, suppressed back reactions and depressed recombination of photogenerated charge carriers. However, the reduced e(-)-h(+) recombination on the Zn-doped BiOBr cannot cancel the detrimental influences from the weaker light absorption and dye-sensitisation effects, leading to slower RhB photodegradation. |
| 作者關鍵字: Photocatalysis; Zn-doped BiOBr; Photoelectrochemistry; Band structure; DFT |
| KeyWords Plus: ELECTRONIC-STRUCTURES; OPTICAL-PROPERTIES; BR; CL; REDUCTION; MICROSPHERES; DEGRADATION; AG |
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[Guo, Junqiu; Liao, Xin; Zhou, Wei; Jiang, Zheng] Univ Southampton, Fac Engn & Phys Sci, Sch Engn, Southampton SO17 1BJ, Hants, England. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. [Hyett, Geoff] Univ Southampton, Fac Engn & Phys Sci, Sch Chem, Southampton SO17 1BJ, Hants, England. [Huang, Chung-Che; Hewak, Daniel W.; Mailis, Sakellaris] Univ Southampton, Fac Engn & Phys Sci, Optoelect Res Ctr, Southampton SO17 1BJ, Hants, England. [Zhou, Wei] Heilongjiang Univ, Minist Educ PR China, Key Lab Funct Inorgan Mat Chem, Harbin 150080, Heilongjiang, Peoples R China. |
| 通訊地址: Jiang, Z (通訊作者)， Univ Southampton, Fac Engn & Phys Sci, Sch Engn, Southampton SO17 1BJ, Hants, England. |
| 電子郵件地址: z.jiang@soton.ac.uk |
| Affiliations: University of Southampton; Tamkang University; University of Southampton; University of Southampton; Heilongjiang University |
| 記錄 8，共 122 個 |
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| 作者: Zhang, BB (Zhang, Bingbing); Lee, MH (Lee, Ming-Hsien); Yang, ZH (Yang, Zhihua); Jing, Q (Jing, Qun); Pan, SL (Pan, Shilie); Zhang, M (Zhang, Min); Wu, HP (Wu, Hongping); Su, X (Su, Xin); Li, CS (Li, Cheng-Shun) |
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| 摘要: Birefringence plays a great role in phase matching of the nonlinear optical (NLO) crystals. Small birefringence restricts various crystals from achieving deep-ultraviolet laser output although they exhibit short UV cutoff edges and high second-harmonic generation (SHG) intensities. An access to achieve deeper coherent light output through external pressure on NLO crystal, K3B6O10Cl is proposed and demonstrated through computer experiment based on the first principles theory. The "hot spot" in structure that determine the SHG effects and birefringence were highlighted. The shortest achievable phase-matching wavelengths are predicted based on calculated refractive indices. It is found that the quasi-planar (B6O10)(2-) group is the dominant contributing unit to optical anisotropy. The pressure-induced increase of polarizability anisotropy of (B6O10)(2-) group can notably enlarge birefringence which extends the shortest achievable wavelength of K3B6O10Cl frequency conversion. The results show that pressure engineering may be a promising scheme to overcome the drawback of small birefringence of some NLO crystals. (C) 2015 AIP Publishing LLC. |
| KeyWords Plus: ALKALINE BERYLLIUM BORATE; 2ND-HARMONIC GENERATION; CRYSTALS; SUSCEPTIBILITIES; SEMICONDUCTORS; BETA-BAB2O4; DESIGN |
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[Zhang, Bingbing; Lee, Ming-Hsien; Yang, Zhihua; Jing, Qun; Pan, Shilie; Zhang, Min; Wu, Hongping; Su, Xin] Xinjiang Tech Inst Phys & Chem CAS, Key Lab Funct Mat & Devices Special Environm CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China. [Zhang, Bingbing; Su, Xin] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Lee, Ming-Hsien; Li, Cheng-Shun] Tamkang Univ, Dept Phys, New Taipei City 25137, Taiwan. |
| 通訊地址: Yang, ZH (通訊作者)， Xinjiang Tech Inst Phys & Chem CAS, Key Lab Funct Mat & Devices Special Environm CAS, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn |
| Affiliations: Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 9，共 122 個 |
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| 作者: Lin, ZS (Lin, ZS); Lin, J (Lin, J); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Lee, MH (Lee, MH) |
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| 摘要: Electronic structure calculations of LiB3O5, CsB3O5, and CsLiB6O10 crystals from first principles are performed based on a plane-wave pseudopotential method. The static second-harmonic generation (SHG) coefficients are calculated at the independent-particle level with a formalism improved by our group and co-workers [Phys. Rev. B 60, 13 380 (1999)]. A real-space atom-cutting method is adopted to analyze the respective contributions of the cation and anionic groups to optical response. The calculated refractive indices and SHG coefficients are in good agreement with the experimental values. On the basis of these calculations, the influence of the cations on the band gaps and the optical responses is evaluated. The results show that with the increase of their radius their contributions to SHG become slightly more pronounced. |
| KeyWords Plus: ELECTRONIC-STRUCTURE; FIRST-PRINCIPLES; PSEUDOPOTENTIALS; BETA-BAB2O4; ENERGY; SEMICONDUCTORS; BORATE |
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Chinese Acad Sci, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Beijing Ctr Crystal Res & Dev, POB 2711, Beijing 100080, Peoples R China. |
| Affiliations: Chinese Academy of Sciences; Tamkang University |
| 記錄 10，共 122 個 |
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| 作者: Cheng, C (Cheng, C); Kunc, K (Kunc, K); Lee, MH (Lee, MH) |
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| 摘要: First-principles calculations are employed to study SrTiO3(001) (1x1) surfaces with both SrO and TiO2 termination. A detailed geometry of the relaxed systems, surface energy, and the individual relaxation energies of the two types of surface are obtained. The longitudinal surface dipole moments are derived from variation of the macroscopic electrostatic potential along the surface normal direction. Pseudopotential-plane-wave calculations are performed in the slab geometry, on both symmetric and;asymmetric slabs; the merits and the limits of the latter geometry are discussed. |
| KeyWords Plus: AB-INITIO; SRTIO3; PSEUDOPOTENTIALS; RECONSTRUCTION; DYNAMICS; BATIO3; TIO2; SRO |
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Natl Cheng Kung Univ, Dept Phys, Tainan, Taiwan. CNRS, Lab Opt Solides, F-75252 Paris 05, France. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Cheng, C (通訊作者)， Natl Cheng Kung Univ, Dept Phys, Tainan, Taiwan. |
| 電子郵件地址: ccheng@ibm7a.phy.ncku.edu.tw; kunc@ccr.jussieu.fr; mhslee@mail.tku.edu.tw |
| Affiliations: National Cheng Kung University; Centre National de la Recherche Scientifique (CNRS); UDICE-French Research Universities; Universite de Paris; Tamkang University |
| 記錄 11，共 122 個 |
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| 作者: Lin, ZS (Lin, ZS); Wang, ZH (Wang, ZH); Chen, CT (Chen, CT); Lee, MH (Lee, MH) |
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| 摘要: First-principles calculations of the linear and nonlinear optical properties of KH2PO4 (KDP) and CO(NH2)(2) are presented. The calculations are an extension of methods we developed earlier and applied to borate crystals. Electronic band structure obtained from a pseudopotential method is input to the calculation. For two crystals considered, the resulting indices of refraction, birefringence, and nonlinear optical coefficients are in good agreement with experiments. The origin of nonlinear effects has been explained through real-space atom-cutting analysis. For KDP, the contributions of PO4 groups to second-harmonic generation effect are dominant, and the hydrogen bonds contribute much more to birefringence. For both KDP and urea, the contributions from the virtual electron process to nonlinear optical responses are dominant. (C) 2003 American Institute of Physics. |
| KeyWords Plus: 2ND HARMONIC-GENERATION; AB-INITIO; BOND |
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Chinese Acad Sci, Beijing Ctr Crystal Res & Dev, Tech Inst Phys & Chem, Beijing 10080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Beijing Ctr Crystal Res & Dev, Tech Inst Phys & Chem, POB 2711, Beijing 10080, Peoples R China. |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University |
| 記錄 12，共 122 個 |
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| 作者: Pickard, CJ (Pickard, CJ); Winkler, B (Winkler, B); Chen, RK (Chen, RK); Payne, MC (Payne, MC); Lee, MH (Lee, MH); Lin, JS (Lin, JS); White, JA (White, JA); Milman, V (Milman, V); Vanderbilt, D (Vanderbilt, D) |
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| 摘要: We, show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, alpha -CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu. |
| KeyWords Plus: TOTAL-ENERGY CALCULATIONS; NEUTRON-DIFFRACTION; MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURES; HIGH-PRESSURE; AB-INITIO; CERIUM; TRANSITION; METALS; CE |
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Univ Kiel, Inst Geowissensch, D-24098 Kiel, Germany. TCM, Cavendish Lab, Cambridge CB3 0HE, England. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. Tamkang Univ, Dept Chem, Taipei 251, Taiwan. Mol Simulat Inc, Cambridge CB5 8RE, England. Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08855 USA. |
| 通訊地址: Pickard, CJ (通訊作者)， Univ Kiel, Inst Geowissensch, Olshaussenstr 40, D-24098 Kiel, Germany. |
| Affiliations: University of Kiel; University of Cambridge; Tamkang University; Tamkang University; Rutgers State University New Brunswick |
| 記錄 13，共 122 個 |
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| 作者: Chen, Y (Chen, Ying); Hu, P (Hu, P.); Lee, MH (Lee, Ming-Hsien); Wang, HF (Wang, Haifeng) |
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| 摘要: The atomic structures of gold supported on (111) and (110) surfaces of CeO2 have been studied using density-functional theory calculations. A single Au atom is placed on three adsorption sites on the surfaces; the stoichiometric surfaces, an oxygen vacancy and a Ce-vacancy. It is found that (i) the Au adsorption energies are in the following order: E-ad(Ce-vacancy) > E-ad(O-vacancy) > E-ad(stoichiometric surface); and (ii) the Au atom adsorption on the Ce-vacancy activates O atoms nearby. One 0 atom is less stable than that in O-2 in the gas phase and another O atom is much easier to remove compared to that of the stoichiometric surfaces. These results suggest that the Au adsorption on Ce-vacancies not only creates an O-vacancy but also activates an O atom nearby. This provides a piece of direct evidence that Au adsorption on a Ce-vacancy may be responsible for some unique catalytic properties of Au/CeO2. (C) 2008 Elsevier B.V. All rights reserved. |
| 作者關鍵字: density functional theory; gold; DFT plus U; Ce vacancy; O vacancy; CeO2(111); CeO2(010) |
| KeyWords Plus: LOW-INDEX SURFACES; ELECTRONIC-STRUCTURE; CO OXIDATION; GOLD CATALYSTS; DEFECTS; OXYGEN; APPROXIMATION; REDUCTION; STABILITY; MONOXIDE |
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[Chen, Ying; Hu, P.] Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. [Wang, Haifeng] E China Univ Sci & Technol, Res Inst Ind Catalysis, Lab Adv Mat, Shanghai 200237, Peoples R China. |
| 通訊地址: Hu, P (通訊作者)， Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland. |
| 電子郵件地址: p.hu@qub.ac.uk |
| Affiliations: Queens University Belfast; Tamkang University; East China University of Science & Technology |
| 記錄 14，共 122 個 |
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| 作者: Liang, F (Liang, Fei); Kang, L (Kang, Lei); Zhang, XY (Zhang, Xinyuan); Lee, MH (Lee, Ming-Hsien); Lin, ZS (Lin, Zheshuai); Wu, YC (Wu, Yicheng) |
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| 摘要: Molecular construction using good optically active microscopic units is vital to efficiently explore good nonlinear optical (NLO) materials, a type of important optoelectronic functional materials. In this work, we highlight the planar (C3N3O3)(3-) anion, the main fundamental building block in inorganic metal cyanurates, as an outstanding candidate of building blocks for NLO materials. Several noncentrosymmetric metal cyanurates containing the (C3N3O3)(3-) groups are studied by the first-principles calculations for the first time. It is shown that these materials possess wide band gaps (E-g > 5.5 eV), high SHG coefficients (d(22) > 2 x BBO), and large birefringence values (Delta n > 0.1) and thus have good potentials in the ultraviolet NLO applications. Moreover, the key role of the (C3N3O3)(3-) groups to the good NLO performance in the cyanurates is elucidated. On the basis of the first-principles analysis, some possible searching directions of good NLO materials containing (C3N3O3)(3-) groups are proposed. |
| KeyWords Plus: 2ND-HARMONIC GENERATION RESPONSE; CRYSTAL-STRUCTURE; MIXED BORATE; UV; BETA-BAB2O4; ACID; FAMILY; RANGE; SCY |
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[Liang, Fei; Kang, Lei; Zhang, Xinyuan; Lin, Zheshuai; Wu, Yicheng] Chinese Acad Sci, Key Lab Funct Crystals & Laser Technol, Ctr Crystal Res & Dev, Tech Inst Phys & Chem, Beijing 100190, Peoples R China. [Liang, Fei; Lin, Zheshuai] Univ Chinese Acad Sci, Beijing 100190, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Lin, ZS (通訊作者)， Chinese Acad Sci, Key Lab Funct Crystals & Laser Technol, Ctr Crystal Res & Dev, Tech Inst Phys & Chem, Beijing 100190, Peoples R China. Lin, ZS (通訊作者)， Univ Chinese Acad Sci, Beijing 100190, Peoples R China. Lee, MH (通訊作者)， Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 電子郵件地址: mhslee@mail.tku.edu.tw; zslin@mail.ipc.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 15，共 122 個 |
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| 作者: Bai, L (Bai, L); Lin, ZS (Lin, ZS); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Lee, MH (Lee, MH) |
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| 摘要: The electronic band structures for AgGaX2 (X = S, Se, Te) chalcopyrites have been calculated using a pseudopotential total energy method. First-principles calculations of the linear and nonlinear optical properties are presented for these crystals, with the electronic band structures obtained from pseudopotential method as input. The theoretical refractive indices and nonlinear optical coefficients are in good agreement with available experimental values. The origin of the nonlinear optical effects is explained through real-space atom-cutting analysis. The contribution of the GaX2 group (X=S, Se, Te) for second harmonic generation (SHG) effect is dominant while that of the cation Ag is negligible. In addition, the percentage contribution to the SHG coefficients from the different bonds increase with increase of the bond order. (C) 2004 American Institute of Physics. |
| KeyWords Plus: SEMICONDUCTORS; PSEUDOPOTENTIALS; COEFFICIENTS; GENERATION; GAP |
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地址:
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Bai, L (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, POB 2711, Beijing 100080, Peoples R China. |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University |
| 記錄 16，共 122 個 |
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| 作者: Zhang, CJ (Zhang, CJ); Baxter, RJ (Baxter, RJ); Hu, P (Hu, P); Alavi, A (Alavi, A); Lee, MH (Lee, MH) |
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| 摘要: Alloying metals is often used as an effective way to enhance the reactivity of surfaces. Aiming to shed light on the effect of alloying on reaction mechanisms, we carry out a comparative study of CO oxidation on Cu3Pt(111), Pt(111), and Cu(111) by means of density functional theory calculations. Alloying effects on the bonding sites and bonding energies of adsorbates, and the reaction pathways are investigated. It is shown that CO preferentially adsorbs on an atop site of Pt and O preferentially adsorbs on a fcc hollow site of three Cu atoms on Cu3Pt(111). It is also found that the adsorption energies of CO (or O-a) decreases on Pt (or Cu) on the alloy surface with respect to those on pure metals. More importantly, having identified the transition states for CO oxidation on those three surfaces, we found an interesting trend for the reaction barrier on the three surfaces. Similar to the adsorption energies, the reaction barrier on Cu3Pt possesses an intermediate value of those on pure Pt and Cu metals. The physical origin of these results has been analyzed in detail. (C) 2001 American Institute of Physics. |
| KeyWords Plus: CO OXIDATION; ATOMIC OXYGEN; CHEMISORPTION; ADSORPTION; ENERGY; CU; APPROXIMATION; MOLECULES; DIFFUSION |
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地址:
Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland. Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England. Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. |
| 通訊地址: Hu, P (通訊作者)， Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland. |
| 電子郵件地址: p.hu@qub.ac.uk |
| Affiliations: Queens University Belfast; University of Cambridge; Tamkang University |
| 記錄 17，共 122 個 |
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| 作者: Zhang, CJ (Zhang, CJ); Hu, P (Hu, P); Lee, MH (Lee, MH) |
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| 摘要: Density functional theory calculations are carried out for Rh(111)-p(2 x 2)-CO, Rh(111)-p(2 x 2)-S, Rh(111)-p(2 x 2)-(S + CO), Rh(111)-p(3 x 3)-CO, Rh(111)-p(3 x 3)-S and Rh(111)-p(3 x 3)-(S + CO), aiming to shed some light on the S poisoning effect. Geometrical structures of these systems are optimized and chemisorption energies are determined. The presence of S does not significantly influence the geometrical structure and chemisorption energy of CO and vice versa, which strongly suggests that the interaction between CO and S on the Rh(111) surface is mainly short-range in nature. The long range electronic effect for the dramatic attenuation of the CO methanation activity by sulfur is likely to be incorrect. It is suggested that an ensemble effect may be dominant in the catalytic deactivation. (C) 1999 Elsevier Science B.V. All rights reserved. |
| 作者關鍵字: carbon monoxide; density functional calculations; poisoning effects; rhodium; sulfur |
| KeyWords Plus: CARBON-MONOXIDE ADSORPTION; ELECTRONIC-STRUCTURE; TENSOR LEED; SURFACE; SULFUR; PROMOTION; DISSOCIATION; COADSORPTION; ABSORPTION; MECHANISM |
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地址:
Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland. Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. |
| 通訊地址: Hu, P (通訊作者)， Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland. |
| Affiliations: Queens University Belfast; Tamkang University |
| 記錄 18，共 122 個 |
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| 作者: Tang, LC (Tang, LC); Huang, JY (Huang, JY); Chang, CS (Chang, CS); Lee, MH (Lee, MH); Liu, LQ (Liu, LQ) |
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| 摘要: An innovative infrared nonlinear optical crystal CsGeBr3 was synthesized. Ab initio calculations on CsGeBr3 were also carried out in order to analyse the second-order nonlinear susceptibilities. From its powder x-ray diffraction pattern, this crystal was characterized as a rhombohedral structure with an (R3m, No 160) space group symmetry. The reflection powder second-harmonic generation (PSHG) measurement of CGBr showed that its nonlinear optical efficiency is 1.62 times larger than that of rhombohedral CsGeCl3 and is 9.63 times larger than that of KH2PO4 (KDP), and most important of all that CsGeBr3 is phase-matchable. The rescaled d(eff)((2)) of CGBr was about 2.45 times larger than that of rhombohedral CsGeCl3, and this trend was coincident with the ab initio calculation results. The infrared transparent spectrum of rhombohedral CsGeBr3 was extended to more than 22.5 mu m. The rhombohedral CsGeBr3 shows the potential in the realm of nonlinear optics and can be applied to the infrared region. |
| KeyWords Plus: EFFECTIVE IONIC-RADII; X-RAY; PHASE-TRANSFORMATIONS; IR REGION; AB-INITIO; CSGECL3; PRESSURE; DIFFRACTION; OXIDES; CSGEI3 |
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地址:
Natl Chiao Tung Univ, Dept Photon, Hsinchu 305, Taiwan. Natl Chiao Tung Univ, Inst Electroopt Engn, Hsinchu 305, Taiwan. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. Shanghai Univ Sci & Technol, Coll Mat Sci & Engn, Shandong, Peoples R China. |
| 通訊地址: Tang, LC (通訊作者)， Natl Chiao Tung Univ, Dept Photon, Hsinchu 305, Taiwan. |
| 電子郵件地址: newton4538.eo85g@nctu.edu.tw; cschang@mail.nctu.edu.tw |
| Affiliations: National Yang Ming Chiao Tung University; National Yang Ming Chiao Tung University; Tamkang University; University of Shanghai for Science & Technology |
| 記錄 19，共 122 個 |
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| 作者: He, R (He, Ran); Lin, ZS (Lin, Z. S.); Lee, MH (Lee, M. -H.); Chen, CT (Chen, C. T.) |
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| 摘要: First-principles studies of the linear and nonlinear optical properties for YAl3(BO3)(4) (YAB) are presented. Based upon the electronic band structure, the optical refractive indices, birefringence, and second harmonic generation (SHG) coefficients of YAB are calculated, which are in good agreement with experimental values. In addition, the SHG-weighted electron density analysis and the real-space atom-cutting method are adopted to elucidate the origin of the linear and nonlinear optical effects in YAB. The results show that the anionic (BO3) groups have dominant contributions to the birefringence. The contribution of the Al cations to the optical effects is negligibly small. However, the Y cations bond to the neighbor O anions and form the deformed (YO6) octahedra, which results in the large SHG effects in YAB. (C) 2011 American Institute of Physics. [doi:10.1063/1.3587571] |
| KeyWords Plus: CRYSTAL-STRUCTURE; BORATE; BETA-BAB2O4 |
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地址:
[He, Ran; Lin, Z. S.; Chen, C. T.] Chinese Acad Sci, Tech Inst Chem & Phys, Beijing Ctr Crystal R&D, Key Lab Funct Crystals & Laser Technol, Beijing 100190, Peoples R China. [Lee, M. -H.] Tamkang Univ, Dept Phys, Tamsui 25137, Taipei, Taiwan. [He, Ran] Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Tech Inst Chem & Phys, Beijing Ctr Crystal R&D, Key Lab Funct Crystals & Laser Technol, POB 2711, Beijing 100190, Peoples R China. |
| 電子郵件地址: zslin@mail.ipc.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS |
| 記錄 20，共 122 個 |
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| 作者: Lin, ZH (Lin, ZH); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Chen, SK (Chen, SK); Lee, MH (Lee, MH) |
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| 摘要: Electronic structure calculations of KBe2BO3F2 crystal from first principles have been performed based on a plane-wave pseudopotential method for the first time. Its optical linear and second harmonic generation (SHG) coefficients are also calculated. The SHG coefficient measured early was much higher than that of our calculation, however, recent experiment confirms our calculated results. Moreover, a real-space atom-cutting method is adopted to analyze the respective contributions of the cation and anionic group to optical response. The results show that the contributions to the SHG coefficients from the (BO3)(3-) and (BeFO3)(5-) groups are dominant and comparable. (C) 2002 Elsevier Science B.V. All rights reserved. |
| KeyWords Plus: SEMICONDUCTORS; CSLIB6O10 |
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地址:
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Chen, CT (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, POB 2711, Beijing 100080, Peoples R China. |
| 電子郵件地址: cct@cl.cryo.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University |
| 記錄 21，共 122 個 |
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| 作者: Ji, WW (Ji, Weiwei); Lee, MH (Lee, Ming-Hsien); Hao, LY (Hao, Luyuan); Xu, X (Xu, Xin); Agathopoulos, S (Agathopoulos, Simeon); Zheng, DW (Zheng, Dewen); Fang, CH (Fang, Chaohe) |
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| 摘要: Pure BaMgSiO4:Eu2+ phosphor, prepared by a solid state reaction method under N-2 atmosphere, exhibited a strong green emission at 500 nm and a weak emission at 405 nm. Heat treatment under NH3 atmosphere causes changes in the PL intensity: the green emission at 500 nm gradually decreases and completely disappears after heat treatment for 3 h, whereas a new blue emission peak, centered at 445 nm, appears and becomes very strong. The results of the analyses with electron paramagnetic resonance (EPR), X-ray photoelectron spectroscopy (XPS), and X-ray absorption fine structure (XAFS) spectroscopy suggest that the heat treatment causes the generation of a large amount of oxygen vacancies. This resulted in the aforementioned color changes of the BaMgSiO4:Eu phosphor, which are confirmed by the results of DFT+U calculations. In particular, these calculations showed that Eu prefers to occupy Ba(3) sites, which are six coordinated to oxygen atoms. The emission at 500 nm was attributed to the 4f-5d transition energy of Eu in Ba(3) site, calculated as 2.54 eV. It was also shown that Eu 4f energy level decreases when oxygen is removed from the oxygen position adjacent to Eu, which results in a larger Eu 4f-5d transition energy and shorter wavelengths of emission peaks. |
| KeyWords Plus: REDUCED TRIDYMITE BAMGSIO4; ENERGY-TRANSFER; WHITE LEDS; EU2+; LUMINESCENCE; HOST; BAND; PHOTOCHROMISM; FLUORESCENCE; ENHANCEMENT |
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地址:
[Ji, Weiwei; Hao, Luyuan; Xu, Xin] Univ Sci & Technol China, Chinese Acad Sci, Key Lab Mat Energy Convers, Dept Mat Sci & Engn, Hefei 230026, Anhui, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei City 25137, Taiwan. [Agathopoulos, Simeon] Univ Ioannina, Mat Sci & Engn Dept, GR-45110 Ioannina, Greece. [Zheng, Dewen; Fang, Chaohe] Res Inst Petr Explorat & Devel LangFang, Langfang 065000, Hebei, Peoples R China. |
| 通訊地址: Xu, X (通訊作者)， Univ Sci & Technol China, Chinese Acad Sci, Key Lab Mat Energy Convers, Dept Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Anhui, Peoples R China. |
| 電子郵件地址: xuxin@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Tamkang University; University of Ioannina |
| 記錄 22，共 122 個 |
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| 作者: Chen, CW (Chen, CW); Lee, MH (Lee, MH) |
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| 摘要: The effective workfunctions of single-walled carbon nanotubes of armchair (5, 5) and zigzag (9, 0) with various geometries have been calculated by first-principles calculations. The results show that the capped and H-terminated zigzag (9, 0) carbon nanotubes exhibit a lower workfunction value than the armchair (5, 5) nanotubes with a similar diameter. The open-ended (without H termination) (5, 5) nanotube, on the other hand, shows a lower workfunction than the open-ended (9, 0) structure. The former exhibits a significant formation of triple bonds at its mouth part after relaxation, which reduces the surface dipole and lowers its workfunction, the latter exhibits a higher density of unsaturated dangling bonds, raising its surface dipole and giving a higher value of workfunction. |
| KeyWords Plus: FIELD-EMISSION; ELECTRONIC-STRUCTURE; PSEUDOPOTENTIALS; ENERGY |
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地址:
Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 10764, Taiwan. Tamkang Univ, Dept Phys, Taipei, Taiwan. |
| 通訊地址: Chen, CW (通訊作者)， Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 10764, Taiwan. |
| Affiliations: National Taiwan University; Tamkang University |
| 記錄 23，共 122 個 |
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| 作者: Ju, LC (Ju, Li-Cheng); Xu, X (Xu, Xin); Hao, LY (Hao, Lu-Yuan); Lin, Y (Lin, Yue); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Sr2SiO4:Eu2+ phosphors were synthesized by a conventional solid state reaction method. After a low amount of nitrogen (similar to 1 mol% of oxygen) was incorporated to modify the local coordination environment of Eu2+, the phosphor showed a single intense broad band emission centered at 625 nm under blue light (453 nm) excitation, and three emission bands (480, 555 and 625 nm) under ultraviolet irradiation. The incorporation of nitrogen was confirmed by X-ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FT-IR) and absorption spectroscopy. 480 and 555 nm emissions originated from Eu2+ ions occupying the Sr(I) sites and Sr(II) sites in the Sr2SiO4 crystal, respectively, while 625 nm emission originated from the nitrogen coordinated Eu2+ ions. The local coordination structure around Eu2+ ions in the red phosphors was analyzed with the aid of density functional theory based first principles calculations. The analysis showed that nitrogen should preferentially substitute the O5' sites around Eu2+ in Sr(II) sites, which agreed fairly well with the experimental results from the X-ray absorption fine structure (XAFS) and the electron paramagnetic resonance (EPR) spectra. The electronic structure analysis confirmed the lowered center of gravity of Eu 5d energy states and the broadened Eu 4f energy states, which are due to the tightened coordination environment and the hybridization of the 4f states of Eu and 2p states of nitrogen-oxygen, leading to a red emission. The novel nitrogen modified Sr2SiO4:Eu2+ could serve as a full color phosphor for near-UV LEDs or a red-emitting phosphor for blue LEDs. |
| KeyWords Plus: LIGHT-EMITTING-DIODES; LUMINESCENCE PROPERTIES; STRUCTURAL-PROPERTIES; CRYSTAL-STRUCTURE; BA; TRANSITION; ROUTE; CA2+; SR |
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地址:
[Ju, Li-Cheng; Xu, Xin; Hao, Lu-Yuan] Univ Sci & Technol China, Dept Mat Sci & Engn, CAS Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China. [Lin, Yue] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei City 25137, Taiwan. |
| 通訊地址: Xu, X (通訊作者)， Univ Sci & Technol China, Dept Mat Sci & Engn, CAS Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China. |
| 電子郵件地址: xuxin@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Chinese Academy of Sciences; University of Science & Technology of China, CAS; Tamkang University |
| 記錄 24，共 122 個 |
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| 作者: Liu, ZP (Liu, ZP); Hu, P (Hu, P); Lee, MH (Lee, MH) |
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| 摘要: Hydrogenation reaction, as one of the simplest association reactions on surfaces, is of great importance both scientifically and technologically. They are essential steps in many industrial processes in heterogeneous catalysis, such as ammonia synthesis (N-2+3H(2)-->2NH(3)). Many issues in hydrogenation reactions remain largely elusive. In this work, the NHx (x=0,1,2) hydrogenation reactions (N+H-->NH, NH+H-->NH2 and NH2+H-->NH3) on Rh(111) are used as a model system to study the hydrogenation reactions on metal surfaces in general using density-functional theory. In addition, C and O hydrogenation (C+H-->CH and O+H-->OH) and several oxygenation reactions, i.e., C+O, N+O, O+O reactions, are also calculated in order to provide a further understanding of the barrier of association reactions. The reaction pathways and the barriers of all these reactions are determined and reported. For the C, N, NH, and O hydrogenation reactions, it is found that there is a linear relationship between the barrier and the valency of R (R=C, N, NH, and O). Detailed analyses are carried out to rationalize the barriers of the reactions, which shows that: (i) The interaction energy between two reactants in the transition state plays an important role in determining the trend in the barriers; (ii) there are two major components in the interaction energy: The bonding competition and the direct Pauli repulsion; and (iii) the Pauli repulsion effect is responsible for the linear valency-barrier trend in the C, N, NH, and O hydrogenation reactions. For the NH2+H reaction, which is different from other hydrogenation reactions studied, the energy cost of the NH2 activation from the IS to the TS is the main part of the barrier. The potential energy surface of the NH2 on metal surfaces is thus crucial to the barrier of NH2+H reaction. Three important factors that can affect the barrier of association reactions are generalized: (i) The bonding competition effect; (ii) the local charge densities of the reactants along the reaction direction; and (iii) the potential energy surface of the reactants on the surface. The lowest energy pathway for a surface association reaction should correspond to the one with the best compromise of these three factors. (C) 2003 American Institute of Physics. |
| KeyWords Plus: AMMONIA-SYNTHESIS; AB-INITIO; CO DISSOCIATION; GENERAL TRENDS; ADSORPTION; CATALYSIS; RHODIUM; ATOMS; ACTIVATION; MOLECULES |
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地址:
Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland. Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. |
| 通訊地址: Hu, P (通訊作者)， Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland. |
| 電子郵件地址: p.hu@qub.ac.uk |
| Affiliations: Queens University Belfast; Tamkang University |
| 記錄 25，共 122 個 |
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| 作者: Su, X (Su, Xin); Wang, Y (Wang, Ying); Yang, ZH (Yang, Zhihua); Huang, XC (Huang, Xu-Chu); Pan, SL (Pan, Shilie); Li, F (Li, Feng); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: A large single crystal of a nonlinear optical material Bi2ZnOB2O6 (BZB) has been grown by the Czochralski method. l'he experiments of linear and nonlinear optical property were performed. On the basis of the density function theory (DFT), the first-principles calculations have been employed to study the structural and electronic properties of BZB successfully. The calculated results are essentially consistent with the corresponding experimental results. In addition, to gain further insight into the structure-property relationship, a real-space atom-cutting method was adopted to analyze the origin of the nonlinear optical response of BZB for the first time. The results indicate that the contributions nf the (BiO6)(9-) and (B2O5)(4-) groups are dominant in the BZB crystal for producing large microscopic second-order susceptibilities. |
| KeyWords Plus: 2ND-HARMONIC GENERATION; CRYSTAL; MECHANISM; GROWTH; SUSCEPTIBILITIES; BI2ZNB2O7 |
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地址:
[Su, Xin; Wang, Ying; Yang, Zhihua; Huang, Xu-Chu; Pan, Shilie; Li, Feng] Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Urumqi 830011, Peoples R China. [Su, Xin; Wang, Ying; Yang, Zhihua; Huang, Xu-Chu; Pan, Shilie; Li, Feng] Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China. [Wang, Ying] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Yang, ZH (通訊作者)， Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn |
| Affiliations: Chinese Academy of Sciences; Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 26，共 122 個 |
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| 作者: Zhang, BB (Zhang, Bingbing); Yang, ZH (Yang, Zhihua); Yang, Y (Yang, Yun); Lee, MH (Lee, Ming-Hsien); Pan, SL (Pan, Shilie); Jing, Q (Jing, Qun); Su, X (Su, Xin) |
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| 摘要: Exploration on the compounds in the complex alkali metal borate system had resulted in the discovery of a class of deep-ultraviolet second-order nonlinear optical (NLO) materials, including Li3Cs2B5O10 (L3CBO), Li4Cs3B7O14 (L4CBO), and Li6Rb5B11O22 (L6RBO), which can be reduced to a general formula of LinMn-1B2n-1O4n-2 (M = Cs/Rb, n = 3, 4, 6). All of the three crystals exhibit a short UV cutoff edge (below 190 nm) and share a class of topologically similar BO groups interconnected by LiOn (n = 4, 5), Rb/CsOn (n = 8, 9, 10). The mechanism of NLO properties of this class of crystals was studied using band-resolved and SHG-density methods based on the first-principles theory. The results reveal that the "charge-transfer excitation" from the non-bonding 2p occupied states of O atoms to the pi* and 2p unoccupied states of the BO3 substructure in BO groups is the key mechanism of NLO properties of this material family. Through systematic analyses on the relationship between crystal structure and NLO effects, a new crystal, Li4Rb3B7O14, was designed and subsequently synthesized through solid state reaction, which is isomorphic with Li4Cs3B7O14 and exhibits a short UV cutoff edge (below 190 nm) and a SHG response of 2/3 x KDP. |
| KeyWords Plus: NONLINEAR-OPTICAL CRYSTAL; ABSORPTION-EDGE; BETA-BAB2O4; CSLIB6O10; LIB3O5; GROWTH; PSEUDOPOTENTIALS; SEMICONDUCTORS; GENERATION; CSB3O5 |
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地址:
[Zhang, Bingbing; Yang, Zhihua; Yang, Yun; Pan, Shilie; Jing, Qun; Su, Xin] Xinjiang Tech Inst Phys & Chem CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm CAS, Urumqi 830011, Peoples R China. [Zhang, Bingbing; Jing, Qun; Su, Xin] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Yang, ZH (通訊作者)， Xinjiang Tech Inst Phys & Chem CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm CAS, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn; yangyun@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn |
| Affiliations: Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 27，共 122 個 |
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| 作者: Tang, LC (Tang, Li-Chuan); Chang, YC (Chang, Yia-Chung); Huang, JY (Huang, Jung-Yau); Lee, MH (Lee, Ming-Hsien); Chang, CS (Chang, Chen-Shiung) |
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| 摘要: Systematic studies based on first-principles calculations of second. order optical susceptibilities as well as the dielectric function of CsGeX3 (X = Cl Br, and I, CGX) are presented The relationship between structural properties and optoelectronic responses are examined The structural factors Delta alpha, and d(Ge), d(x) are proposed to describe the degree of distortion from an ideal perovskite structure. Delta alpha and dGe increase when halide anions are changed from Cl to I, while halide anion displacement, dx, decreases. The structural distortion effect on these rhombohedral CGX crystals is analyzed by first-principles calculations The dielectric function and the second harmonic generation (SHG) response coefficient also increase with increasing Delta alpha and d(Ge). The direct band gaps (E-c) of CsGeX3 ail occur at the R-point, Delta E-R The experimental band gaps of CGX crystals become smaller. i e, E-G(CGI) (= 3 67eV) > E-G(CGB) (=2 32 eV) > E-G(CGI) (= 1 53eV), as Delta alpha and el increase, i e. d(Ge)(CGC) < d(Ge)(CGR) < d(GB)(CGI) Partial density of states (PDOS) analysis revealed that the valence band maximum (VBM) and conduction band minimum (CBM) are mainly contributed by the p-orbitals of germanium. The calculated magnitudes of chi((2))(ijk) are close to some reported experimental values near the band gap (C) 2009 The Japan Society of Applied Physics |
| KeyWords Plus: BAND-STRUCTURE CALCULATION; ELECTRONIC-STRUCTURE CALCULATIONS; EFFECTIVE IONIC-RADII; PLANE-WAVE METHOD; 2ND-HARMONIC GENERATION; 3RD-HARMONIC GENERATION; PHASE-TRANSFORMATIONS; CUBIC SEMICONDUCTORS; POPULATION ANALYSIS; CRYSTAL-STRUCTURES |
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地址:
[Tang, Li-Chuan; Chang, Yia-Chung; Huang, Jung-Yau; Chang, Chen-Shiung] Natl Chiao Tung Univ, Dept Photon, Hsinchu 30010, Taiwan. [Tang, Li-Chuan; Chang, Yia-Chung; Huang, Jung-Yau; Chang, Chen-Shiung] Natl Chiao Tung Univ, Inst Electroopt Engn, Hsinchu 30010, Taiwan. [Chang, Yia-Chung] Acad Sinica, Res Ctr Appl Sci, Taipei 11529, Taiwan. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Tang, LC (通訊作者)， Natl Chiao Tung Univ, Dept Photon, Hsinchu 30010, Taiwan. |
| Affiliations: National Yang Ming Chiao Tung University; National Yang Ming Chiao Tung University; Academia Sinica - Taiwan; Tamkang University |
| 記錄 28，共 122 個 |
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| 作者: Lu, XF (Lu, Xuefang); Chen, ZH (Chen, Zhaohui); Shi, XR (Shi, Xuerui); Jing, Q (Jing, Qun); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Two new pyrophosphates nonlinear optical (NLO) materials, Rb3PbBi(P2O7)(2) (I) and Cs3PbBi(P2O7)(2) (II), were successfully designed and synthesized. Both compounds exhibit large NLO effects and birefringences. Material I presents the scarce case of possessing the coexistence of large birefringence (0.031 at 1064 nm and 0.037 at 532 nm) and second harmonic generation (SHG) response (2.8 x potassium dihydrogen phosphate (KDP)) in ultraviolet NLO phosphates and its SHG is the largest in the phase-matching (PM) pyrophosphates. Both I and II have three-dimensional (3D) crystal structures composed of corner-shared RbO12 (CsO10), RbO6 (CsO10), BiO6, PbO7 (PbO6) and P2O7 groups, in which P2O7 and PbO7 (PbO6) units form an alveolate [PbPO](infinity) skeleton frame. Theoretical calculations reveal that the P-O, Bi-O and Pb-O units are mainly responsible for the moderate birefringence and large SHG efficiency of I. |
| 作者關鍵字: [PbPO](infinity) layers; birefringence; phase-matchable; pyrophosphates; SHG responses |
| KeyWords Plus: KBBF FAMILY; CRYSTAL; GENERATION; PHOSPHATES; RB; CL; POLYPHOSPHATE; ENHANCEMENT; PEROVSKITE; GROWTH |
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地址:
[Lu, Xuefang; Chen, Zhaohui; Shi, Xuerui; Jing, Qun] Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lu, Xuefang; Chen, Zhaohui; Shi, Xuerui; Jing, Qun] Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH; Jing, Q (通訊作者)， Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. Chen, ZH; Jing, Q (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: chenzhaohui@xju.edu.cn; qunjing@xju.edu.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University |
| 記錄 29，共 122 個 |
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| 作者: Tien, LG (Tien, LG); Tsai, CH (Tsai, CH); Li, FY (Li, FY); Lee, MH (Lee, MH) |
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| 摘要: Ab initio calculations show that the band-gap modulation of semiconducting carbon nanotubes with mono-vacancy defect can be easily achieved by applying a transverse electric field. We found that the band structures of the defective carbon nanotubes vary quite differently from that of the perfect nanotube, and strongly depend on the applied direction of the transverse electric field. A mechanism is proposed to explain the variation of the band gap, and potential applications of these phenomena are discussed. |
| KeyWords Plus: TOTAL-ENERGY CALCULATIONS; SINGLE; LOCALIZATION; CONDUCTANCE; MOLECULES; VACANCIES; GRAPHENE; EXCHANGE |
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Natl Tsing Hua Univ, Dept Engn & Syst Sci, Hsinchu 300, Taiwan. Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. |
| 通訊地址: Tien, LG (通訊作者)， Natl Tsing Hua Univ, Dept Engn & Syst Sci, Hsinchu 300, Taiwan. |
| 電子郵件地址: feng64@nchu.edu.tw |
| Affiliations: National Tsing Hua University; National Chung Hsing University; Tamkang University |
| 記錄 30，共 122 個 |
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| 作者: Lin, ZS (Lin, ZS); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Chen, SKY (Chen, SKY); Lee, MH (Lee, MH) |
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| 摘要: Electronic structure calculations of Sr2Be2B2O7 (SBBO) family crystals including Sr2Be2B2O7, BaAl2B2O7, and K2Al2B2O7 have been performed based on a plane-wave pseudopotential method. Moreover, the linear optical coefficients and the static second-harmonic generation (SHG) coefficients of BaAl2B2O7 and K2Al2B2O7 are calculated at the independent-particle level. The calculated refractive indices and SHG coefficients are in good agreement with experimental values. In addition, a real-space atom-cutting method is adopted to analyze the respective contributions of the cations and anionic group to optical response. The results show that in these crystals, when the radii of the cations increase, their contributions to the SHG effect become slightly more pronounced, however, the contributions to the SHG coefficients from the (BO3)(3-) and (AlO4)(5-) anionic groups are dominant and comparable. (C) 2003 American Institute of Physics. |
| KeyWords Plus: K2AL2B2O7; BORATE; ENERGY; PSEUDOPOTENTIALS; SEMICONDUCTORS; BAAL2B2O7 |
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Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, POB 2711, Beijing 100080, Peoples R China. |
| 電子郵件地址: cct@cl.cryo.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University |
| 記錄 31，共 122 個 |
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| 作者: Lee, MH (Lee, Ming-Hsien); Liu, PL (Liu, Po-Liang); Hong, YA (Hong, Yung-An); Chou, YT (Chou, Yen-Ting); Hong, JY (Hong, Jia-Yang); Siao, YJ (Siao, Yu-Jin) |
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| 摘要: We conduct first-principles total-energy density functional calculations to study the band structures in Ge1-xSnx infrared semiconductor alloys. The norm-conserving optimized pseudopotentials of Ge and Sn have been constructed for electronic structure calculations. The composition-bandgap relationships in Ge1-xSnx lattices are evaluated by a detailed comparison of structural models and their electronic band structures. The critical Sn composition related to the transition from indirect- to direct-gap in Ge1-xSnx alloys is estimated to be as low as x similar to 0.016 determined from the parametric fit. Our results show that the crossover Sn concentration occurs at a lower critical Sn concentration than the values predicted from the absorption measurements. However, early results indicate that the reliability of the critical Sn concentration from such measurements is hard to establish, since the indirect gap absorption is much weaker than the direct gap absorption. We find that the direct band gap decreases exponentially with the Sn composition over the range 0 < x < 0: 375 and the alloys become metallic for x > 0.375, in very good agreement with the theoretical observed behavior [D. W. Jenkins and J. D. Dow, Phys. Rev. B 36, 7994, 1987]. For homonuclear and heteronuclear complexes of Ge1-xSnx alloys, the indirect band gap at L-pointis is found to decrease homonuclear Ge-Ge bonds or increase homonuclear Sn-Sn bonds as a result of the reduced L valley. All findings agree with previously reported experimental and theoretical results. The analysis suggests that the top of valence band exhibits the localization of bond charge and the bottom of the conduction band is composed of the Ge 4s4p and/or Sn 5s5p atomic orbits. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4790362] |
| KeyWords Plus: AB-INITIO; GE; STABILITY; ALLOYS; SN |
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地址:
[Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 251, Taiwan. [Liu, Po-Liang; Hong, Yung-An; Chou, Yen-Ting; Hong, Jia-Yang; Siao, Yu-Jin] Natl Chung Hsing Univ, Grad Inst Precis Engn, Taichung 402, Taiwan. |
| 通訊地址: Liu, PL (通訊作者)， Natl Chung Hsing Univ, Grad Inst Precis Engn, Taichung 402, Taiwan. |
| 電子郵件地址: liupo@ms5.hinet.net |
| Affiliations: Tamkang University; National Chung Hsing University |
| 記錄 32，共 122 個 |
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| 作者: Yin, LJ (Yin, Liang-Jun); Zhu, QQ (Zhu, Qiang-Qiang); Yu, W (Yu, Wei); Hao, LY (Hao, Lu-Yuan); Xu, X (Xu, Xin); Hu, FC (Hu, Feng-Chun); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Eu doped aluminum nitride phosphors were successfully synthesized by a novel gas-reduction-nitridation route with a reaction temperature of 1400 degrees C and a soaking time of 3 h. The obtained AlN:Eu phosphors were analyzed to elucidate the location of the Eu luminescent center. High-resolution transmission electron microscopy and transmission electron microscopy-energy dispersive spectra proved that Eu was located in the crystal lattice of AlN, then EXAFS revealed that Eu occupied a highly distorted Al site coordinated by four nitrogen at about 2.30-2.40 angstrom, and the second nearest neighbors of Eu were 12 Al. This could be confirmed by the first-principles calculations based on the obtained local structure around the Eu luminescence center, where the theoretical absorption spectrum was similar to the experimental excitation spectrum. X-ray appearance near edge structure showed that Eu existed in terms of both Eu3+ and Eu2+ ions, which could be related to the limited location space of Eu. High temperature treatment could significantly increase the amount of Eu2+ by the expansion of the crystal lattice, leading to an increased green luminescence of the obtained AlN: Eu phosphors. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692810] |
| KeyWords Plus: LIGHT-EMITTING DIODE; THIN-FILM PHOSPHOR; CA-ALPHA-SIALON; HIGH-PRESSURE; LUMINESCENCE PROPERTIES; WHITE LEDS; TEMPERATURE; PHOTOLUMINESCENCE; DEVICES; CATHODOLUMINESCENCE |
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[Yin, Liang-Jun; Zhu, Qiang-Qiang; Yu, Wei; Hao, Lu-Yuan; Xu, Xin] Univ Sci & Technol China, Dept Mat Sci & Engn, Lab Mat Energy Convers, Hefei 230026, Peoples R China. [Hu, Feng-Chun] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230026, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Xu, X (通訊作者)， Univ Sci & Technol China, Dept Mat Sci & Engn, Lab Mat Energy Convers, Hefei 230026, Peoples R China. |
| 電子郵件地址: xuxin@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Chinese Academy of Sciences; University of Science & Technology of China, CAS; Tamkang University |
| 記錄 33，共 122 個 |
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| 作者: Tamura, T (Tamura, Tomoyuki); Ishibashi, S (Ishibashi, Shoji); Tanaka, S (Tanaka, Shingo); Kohyama, M (Kohyama, Masanori); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: We have carried out a band-resolved analysis of the optical absorption spectra of structural disorder in SiO2 glass by using a first-principles method, where dominant orbitals involved in the absorption spectra can be analyzed. We provided a strong theoretical support to a model where heavily strained bonds in three-membered ring structures affect the fundamental absorption edge. We found that the main absorption peak induced by an oxygen vacancy can be ascribed to a transition between the occupied and unoccupied defect states consisting of Si-Si and neighboring O orbitals due to the structural disorder. The present scheme is effective for analyzing the relationship between microscopic atomic structures and macroscopic optical properties. |
| KeyWords Plus: PROJECTOR AUGMENTED-WAVE; GENERALIZED GRADIENT APPROXIMATION; AMORPHOUS-SILICON DIOXIDE; NEUTRAL OXYGEN VACANCY; EFFICIENT PSEUDOPOTENTIALS; ELECTRONIC-STRUCTURE; POINT-DEFECTS; VITREOUS SIO2; CENTERS; RADIATION |
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地址:
[Tamura, Tomoyuki; Ishibashi, Shoji] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan. [Tanaka, Shingo; Kohyama, Masanori] Natl Inst Adv Ind Sci & Technol, Res Inst Ubiquitous Energy Devices, Mat Sci Res Grp, Osaka 5638577, Japan. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Tamura, T (通訊作者)， Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan. |
| Affiliations: National Institute of Advanced Industrial Science & Technology (AIST); National Institute of Advanced Industrial Science & Technology (AIST); Tamkang University |
| 記錄 34，共 122 個 |
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| 作者: Yang, Y (Yang, Ya); Wu, K (Wu, Kui); Zhang, BB (Zhang, Bingbing); Wu, XW (Wu, Xiaowen); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: alpha- and beta-SrCu2SnS4 polymorphs, exhibiting special structural changes and excellent physicochemical performances, were successfully synthesized and characterized as promising IR NLO candidates. Note that they satisfy the essential phase-matching condition and have strong SHG responses about 0.7 and 1.0 times those of benchmark AgGaS2 under 2.09 mu m incident light, respectively, which agree well with the theoretical SHG coefficients and suitable birefringences based on first-principles calculation. Moreover, it is also verified that their SHG effects originate from the synergetic contribution between CuS4 and SnS4 ligands after the SHG density calculations. |
| KeyWords Plus: DIAMOND-LIKE SEMICONDUCTOR; CRYSTAL-STRUCTURE; MID-IR; M-IV; GE; DAMAGE; SE; SN; PERFORMANCES; CU |
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地址:
[Yang, Ya; Wu, Kui; Zhang, Bingbing; Wu, Xiaowen] Hebei Univ, Key Lab Analyt Sci & Technol Hebei Prov, Key Lab Med Chem & Mol Diag, Minist Educ,Coll Chem & Environm Sci, Baoding 071002, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Wu, K; Zhang, BB (通訊作者)， Hebei Univ, Key Lab Analyt Sci & Technol Hebei Prov, Key Lab Med Chem & Mol Diag, Minist Educ,Coll Chem & Environm Sci, Baoding 071002, Peoples R China. |
| 電子郵件地址: wukui@hbu.edu.cn; zhangbingbing@hbu.edu.cn |
| Affiliations: Hebei University; Tamkang University |
| 記錄 35，共 122 個 |
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| 作者: Chen, CW (Chen, CW); Lee, MH (Lee, MH); Chen, LC (Chen, LC); Chen, KH (Chen, KH) |
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| 摘要: First-principles calculations have been carried to study the structural and electronic properties of the series of alpha-silicon carbon nitride crystals which have been successfully synthesized and demonstrate interesting mechanical, electronic, optical properties. The bulk modulus values of the SiCN structures have been observed to progressively increase up as more C atoms substituted for Si atoms in the crystal due to strong covalent C-N bonds compared to Si-N bonds. The band structure calculations indicate that the electronic properties of the alpha-SiCN crystals are closer to alpha-Si3N4 than to alpha-C3N4. In addition, to improve the underestimation of local density approximation, we implement the generalized density functional scheme to correct the band gap values for SiCN crystals. The size of the band gap for alpha-Si2CN4 after gap opening shows a value of 3.82 eV which demonstrates a good approximation with that of the Si-rich SiCN crystals measured by the piezoreflectance spectroscopy, ranging from 3.81 to 4.66 eV. (C) 2003 Elsevier B.V. All rights reserved. |
| 作者關鍵字: silicon carbon nitride; first-principles; band structure; wide band gap |
| KeyWords Plus: PHASES |
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地址:
Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 106, Taiwan. Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 10764, Taiwan. Acad Sinica, Inst Atom & Mol Sci, Taipei, Taiwan. |
| 通訊地址: Chen, CW (通訊作者)， Natl Taiwan Univ, Dept Mat Sci & Engn, 1 Roosevelt Rd,Sec 4, Taipei 106, Taiwan. |
| 電子郵件地址: chunwei@ntu.edu.tw |
| Affiliations: National Taiwan University; Tamkang University; National Taiwan University; Academia Sinica - Taiwan |
| 記錄 36，共 122 個 |
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| 作者: Huang, JY (Huang, JY); Tang, LC (Tang, LC); Lee, MH (Lee, MH) |
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| 摘要: The structural, optical and mechanical properties of orthorhombic ternary nitride crystals have been analysed theoretically with first-principles calculation. Our results indicate that these nitrides possess fairly large optical bandgap (4-6 eV), second-order nonlinear optical susceptibility (13-18 pm V-1), and bulk modulus 170-370 GPa. Therefore these materials could be useful for optical and protective coating applications. Our analysis with the band-by-band and atomic species projection techniques not only yields useful information about material properties, but also provides deep insight into the fundamental understanding of the mechanical and optical properties of orthorhombic ternary nitrides. |
| KeyWords Plus: HIGH-PRESSURE; GALLIUM NITRIDE; GAN; BN; 1ST-PRINCIPLES; SUSCEPTIBILITY; ALN; DYNAMICS; ELECTRON; MGSIN2 |
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地址:
Chiao Tung Univ, Inst Electroopt Engn, Hsinchu 305, Taiwan. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Huang, JY (通訊作者)， Chiao Tung Univ, Inst Electroopt Engn, Hsinchu 305, Taiwan. |
| 電子郵件地址: jyhuang@cc.nctu.edu.tw |
| Affiliations: National Yang Ming Chiao Tung University; Tamkang University |
| 記錄 37，共 122 個 |
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| 作者: Yin, LJ (Yin, Liang-Jun); Ji, WW (Ji, Wei-Wei); Liu, SY (Liu, Shi-Yu); He, WD (He, Wei-Dong); Zhao, L (Zhao, Lin); Xu, X (Xu, Xin); Fabre, A (Fabre, Andrea); Dierre, B (Dierre, Benjamin); Lee, MH (Lee, Ming-Hsien); van Ommen, JR (van Ommen, J. Ruud); Hintzen, HT (Hintzen, Hubertus T. (Bert)) |
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| 摘要: Synthesizing pure phase Ba3Si6O9N4 by the conventional solid-state reaction method is challenging because of easily formed secondary phase Ba3Si6O12N2 showing similar crystal structure. In this work, an alternative low temperature synthesis method is presented, and a series of green to blue emitting (Ba, Sr)(3)Si6O9N4: Eu2+ phosphors were prepared by a mechanochemical activation route. Variations in photoluminescence properties and crystal structure, as induced by the change in phosphor composition, were investigated. Under ultraviolet-light excitation, Ba3Si6O9N4: Eu2+ phosphor exhibited a strong narrow green emission at 518 nm and simultaneously a weak emission at 405 nm, which are ascribed to different Eu/Ba sites in Ba3Si6O9N4 lattice proved by Density Functional Theory (DFT) calculations. A continuous green to blue emission in (Ba, Sr)(3)Si6O9N4: Eu2+ phosphors could be achieved by tuning the crystal structure and local coordination environment acting on Eu2+ with Sr/Ba substitution. More Sr/Ba substitution improved thermal quenching and resulted in a different characteristic of emission peak shift upon increasing the temperature. (C) 2016 Elsevier B.V. All rights reserved. |
| 作者關鍵字: (Ba, Sr)(3)Si6O9N4: Eu2+; Phosphor; Blueshift; Second-sphere shrinkage; Local structure disordering |
| KeyWords Plus: PHOTOLUMINESCENCE PROPERTIES; CRYSTAL-STRUCTURE; OXYNITRIDE; SIALON; CA; SR |
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地址:
[Yin, Liang-Jun; Liu, Shi-Yu; He, Wei-Dong; Zhao, Lin] Univ Elect Sci & Technol China, Sch Energy Sci & Engn, 2006 Xiyuan Rd, Chengdu 610054, Peoples R China. [Ji, Wei-Wei; Xu, Xin] Univ Sci & Technol China, Dept Mat Sci & Engn, Lab Mat Energy Convers, Hefei 230026, Peoples R China. [Fabre, Andrea; van Ommen, J. Ruud] Delft Univ Technol, Fac Sci Appl, Dept Chem Engn, Julianalaan 136, NL-2629 JB Delft, Netherlands. [Yin, Liang-Jun; Dierre, Benjamin; Hintzen, Hubertus T. (Bert)] Delft Univ Technol, Fac Sci Appl, Luminescent Mat Res Grp, Mekelweg 15, NL-2629 JB Delft, Netherlands. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
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通訊地址:
Yin, LJ (通訊作者)， Univ Elect Sci & Technol China, Sch Energy Sci & Engn, 2006 Xiyuan Rd, Chengdu 610054, Peoples R China. Hintzen, HT (通訊作者)， Delft Univ Technol, Fac Sci Appl, Luminescent Mat Res Grp, Mekelweg 15, NL-2629 JB Delft, Netherlands. |
| 電子郵件地址: ylj@mail.ustc.edu.cn; h.t.hintzen@tudelft.nl |
| Affiliations: University of Electronic Science & Technology of China; Chinese Academy of Sciences; University of Science & Technology of China, CAS; Delft University of Technology; Delft University of Technology; Tamkang University |
| 記錄 38，共 122 個 |
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| 作者: Zhang, BB (Zhang, Bingbing); Zhang, XD (Zhang, Xiaodong); Yu, J (Yu, Jin); Wang, Y (Wang, Ying); Wu, K (Wu, Kui); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Discovering new nonlinear optical (NLO) materials that require an optimization between multiple properties is a time-consuming and high-cost process. To speed up material development, a first-principles high-throughput screening pipeline for nonlinear optical materials (FHSP-NLO) that combines density functional theory (DFT) codes, linear and nonlinear optical property calculation codes, and data transformation and extraction codes has been developed for searching promising NLO materials from crystals collected in the Inorganic Crystal Scientific Structure Database (ICSD). The tests for a dozen of well-known NLO crystals covering deep-ultraviolet (DUV), UV, vis-NIR, and middle/far-infrared (M-F-IR) wavelength ranges verify the high-accuracy of FHSP-NLO. Subsequently, nearly 300 noncentrosym- metric borates are tested with FHSP-NLO. The screened deep-ultraviolet (DUV) NLO crystals are fully consistent with previously reported results. Besides, five crystals, whose NLO properties have not been reported, i.e., B2S2O9, Al4B6O15, HP-Na2B4O7, KB(SO3CI)(4), and H3BO3-3T, are identified as new promising NLO materials. Two hydrated borates [Ca2B5O9]center dot[H(OH)(2)] and Ca(B8O11(OH)(4)), whose second-harmonic generation (SHG) responses are primarily measured, are screened out and suggested to grow large-size crystals for further evaluation. FHSP-NLO provides a powerful and efficient tool to screen and reduce the total number of experiments necessary for searching NLO materials from reported crystals. |
| KeyWords Plus: CRYSTAL-STRUCTURE; GROWTH; CHALLENGES; GENERATION |
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地址:
[Zhang, Bingbing; Zhang, Xiaodong; Yu, Jin; Wang, Ying; Wu, Kui] Hebei Univ, Key Lab Analyt Sci & Technol Hebei Prov, Coll Chem & Environm Sci, Key Lab Med Chem & Mol Diag,Minist Educ, Baoding 071002, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, BB (通訊作者)， Hebei Univ, Key Lab Analyt Sci & Technol Hebei Prov, Coll Chem & Environm Sci, Key Lab Med Chem & Mol Diag,Minist Educ, Baoding 071002, Peoples R China. |
| 電子郵件地址: zhangbb@hbu.edu.cn |
| Affiliations: Hebei University; Tamkang University |
| 記錄 39，共 122 個 |
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| 作者: Chen, CW (Chen, Chun-Wei); Lee, MH (Lee, Ming-Hsien); Lin, YT (Lin, Yu-Ting) |
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| 摘要: The electro-optical modulation effect of a (10,0) boron nitride nanotube is investigated by first-principles, density functional theory calculations. The optical properties of boron nitride nanotubes can be tuned through perturbation by a transverse electric field. Large optical anisotropy in variations of the absorption spectra and refractive indices in response to external electric field is found. In addition, a method called the band-resolved absorption density analysis technique is developed to investigate the detailed optical absorption transition processes. The result is consistent with the recent experimental observation [M. Ishigami , Phys. Rev. Lett. 94, 56804 (2005)] and suggests that the boron nitride nanotubes can be a promising material for electro-optical modulation device applications. |
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地址:
Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 106, Taiwan. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Chen, CW (通訊作者)， Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 106, Taiwan. |
| 電子郵件地址: chunwei@ntu.edu.tw |
| Affiliations: National Taiwan University; Tamkang University |
| 記錄 40，共 122 個 |
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| 作者: Tong, YZ (Tong, YZ); Meng, XY (Meng, XY); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Lee, MH (Lee, MH) |
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| 摘要: Electronic structure calculations of Na2SbF5, BaMgF4, and BaZnF4 are performed from first principles based on a plane-wave pseudopotential method. The linear optical properties and the static second-harmonic generation coefficients are also calculated. Furthermore, a real-space atom-cutting method is employed to analyze the respective contributions of the anionic groups and cations in Na2SbF5 to the optical response. The results show that the anionic groups (SbF5)(2-) in the crystal are quite favorable for producing larger microscopic second-order susceptibilities. (c) 2005 American Institute of Physics. |
| KeyWords Plus: PSEUDOPOTENTIALS; SEMICONDUCTORS |
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地址:
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China. Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei, Taiwan. |
| 通訊地址: Tong, YZ (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, POB 2711, Beijing 100080, Peoples R China. |
| 電子郵件地址: cct@cl.cryo.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 41，共 122 個 |
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| 作者: Chen, CW (Chen, CW); Lee, MH (Lee, MH); Clark, SJ (Clark, SJ) |
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| 摘要: The effect of field penetration induced charge redistribution on the field emission properties of carbon nanotubes (CNTs) have been studied by the first-principle calculations. It is found that the carbon nanotube becomes polarized under external electric field leading to a charge redistribution. The resulting band bending induced by field penetration into the nanotube tip surface can further reduce the effective workfunction of the carbon nanotubes. The magnitude of the redistributed charge DeltaQ is found to be nearly linear to the applied external field strength. In addition, we found that the capped (9, 0) zigzag nanotube demonstrates better field emission properties than the capped (5, 5) armchair nanotube due to the fact that the charge redistribution of pi electrons along the zigzag-like tube axis is easier than for the armchair-like tube. The density of states (DOS) of the capped region of the nanotube is found to be enhanced with a value 30% higher than that of the sidewall part for the capped (5, 5) nanotube and 40% for the capped (9, 0) nanotube under an electric field of 0.33 V/Angstrom. Such enhancements of the DOS at the carbon nanotube tip show that electrons near the Fermi level will emit more easily due to the change of the surface band structure resulting from the field penetration in a high field. (C) 2004 Elsevier B.V. All rights reserved. |
| 作者關鍵字: field emission; carbon nanotubes; first-principle; workfunction |
| KeyWords Plus: ELECTRON-GAS; PSEUDOPOTENTIALS; SURFACES; ENERGY; STATES |
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地址:
Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 106, Taiwan. Tamkang Univ, Dept Phys, Taipei, Taiwan. Univ Durham, Dept Phys, Durham DH1 3LE, England. |
| 通訊地址: Chen, CW (通訊作者)， Natl Taiwan Univ, Dept Mat Sci & Engn, 1 Roosevelt Rd,Sector 4, Taipei 106, Taiwan. |
| 電子郵件地址: chunwei@ntu.edu.tw |
| Affiliations: National Taiwan University; Tamkang University; Durham University |
| 記錄 42，共 122 個 |
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| 作者: Chen, CW (Chen, CW); Lee, MH (Lee, MH); Clark, SJ (Clark, SJ) |
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| 摘要: The effective workfunctions of single-walled carbon nanotubes (5,5) (SWNTs) with various geometries and adsorbates under external electric field have been calculated by the ab initio plane-wave, pseudopotential method. The capped, open-ended, and close-ended nanotubes show the workfunctions of 4.8 eV, 4.43 eV and 3.75 eV, respectively, and these results exhibit a good agreement with experiments. Under external electric field, the effective workfunction is further reduced due to the charge redistribution at the nanotube tip. In addition, the effects of participation of foreign adsorbates on the nanotube surface both physically and chemically on the variations of workfunctions have also been studied. In the physisorption process, the electrostatic interaction between adsorbates and nanotubes plays an important role under external electric field. The polar molecules like water have a large binding energy with the nanotube under electric field. These molecules act as tunneling states for electrons emitting from the nanotube tip into the vacuum. In the chernisorption process, the variations of effective workfunctions can be understood in terms of the surface dipole of the terminated bond due to the different electronegativity between nanotubes and adsorbates. (C) 2003 Elsevier B.V. All rights reserved. |
| 作者關鍵字: carbon nanotube; filed emission; workfunction; first-principles |
| KeyWords Plus: ELECTRONIC-STRUCTURE; PSEUDOPOTENTIALS; STABILITY; SURFACES; ENERGY; STATES |
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地址:
Natl Taiwan Univ, Dept Mat Sci & Engn, Sec 4, Taipei, Taiwan. Tamkang Univ, Dept Phys, Taipei, Taiwan. Univ Durham, Dept Phys, Durham DH1 3LE, England. |
| 通訊地址: Chen, CW (通訊作者)， Natl Taiwan Univ, Dept Mat Sci & Engn, Sec 4, 1 Rooselvelt Rd, Taipei, Taiwan. |
| 電子郵件地址: chunwei@ntu.edu.tw |
| Affiliations: National Taiwan University; Tamkang University; Durham University |
| 記錄 43，共 122 個 |
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| 作者: Lin, ZS (Lin, ZS); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Lee, MH (Lee, MH) |
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| 摘要: Based on a plane-wave pseudopotential method, the electronic structure calculations of NaNO2 from first principles are perforined. The linear refractive indices and the static second-harmonic generation (SHG) coefficients are also calculated by the SHG formula improved by us. The calculated values are in good agreement with the experimental values. A real-space atom-cutting method is adopted to analyze the respective contributions of the cation and anionic groups to optical response. The results show that the contribution of the (NO2)(-) anionic group to the birefringence and the SHG coefficients is dominated in NaNO2 crystal, which is in agreement with the result obtained by the anionic group model |
| 作者關鍵字: electronic structure; nonlinear optics; ab initio calculation |
| KeyWords Plus: SEMICONDUCTORS; SUSCEPTIBILITY; MECHANISM |
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地址:
Chinese Acad Sci, Fujian Inst Res Struct Matter, Fuzhou 350002, Peoples R China. Chinese Acad Sci, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Fujian Inst Res Struct Matter, Fuzhou 350002, Peoples R China. |
| Affiliations: Chinese Academy of Sciences; Fujian Institute of Research on the Structure of Matter, CAS; Chinese Academy of Sciences; Tamkang University |
| 記錄 44，共 122 個 |
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| 作者: Qi, L (Qi, Lu); Chen, ZH (Chen, Zhaohui); Shi, XR (Shi, Xuerui); Zhang, XD (Zhang, Xiaodong); Jing, Q (Jing, Qun); Li, N (Li, Na); Jiang, ZQ (Jiang, Zhongqi); Zhang, BB (Zhang, Bingbing); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Exploring novel photoelectric functional materials via chemical substitution-oriented design is an effective strategy, which can be expanded to the discovery of high-performance UV nonlinear optical (NLO) materials. Two new NLO pyrophos-phates, Rb3BaBi(P2O7) 2 (I) and Cs3BaBi(P2O7)(2) (H), are rationally developed by a cation substitution technique based on A(3)PbBi-(P2O7)(2) (A = Rb and Cs), of which I inherits the large second-harmonic generation (SHG) response (exptl 2.5 x KDP; calcd 2.9 x KDP) and moderate birefringence (0.025g1064 nm) accompanied by a broadened UV transparent region. Compounds I and II are isomeric and exhibit different Ba-P-O frameworks. Especially, I possesses a large SHG effect benefiting from the favorable pentagonal-net topological structure. Detailed theory calculations elucidate the origin of the linear and nonlinear optical properties of the compounds. The insights obtained from the atomic-level module adjustment involving lone-pair-active optical anisotropy are useful for designing more efficient UV NLO materials. |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; BORATE; CRYSTAL; ENHANCEMENT; SR; CL |
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地址:
[Qi, Lu; Chen, Zhaohui; Shi, Xuerui; Jing, Qun; Li, Na; Jiang, Zhongqi] Xinjiang Univ, Sch Chem Engn & Technol, Urumqi 830046, Peoples R China. [Qi, Lu; Chen, Zhaohui; Shi, Xuerui; Jing, Qun; Li, Na; Jiang, Zhongqi] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China. [Zhang, Xiaodong; Zhang, Bingbing] Hebei Univ, Key Lab Analyt Sci & Technol Hebei Prov, Key Lab Med Chem & Mol Diag, Coll Chem & Environm Sci,Minist Educ, Baoding 071002, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH; Jing, Q (通訊作者)， Xinjiang Univ, Sch Chem Engn & Technol, Urumqi 830046, Peoples R China. Chen, ZH; Jing, Q (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China. Zhang, BB (通訊作者)， Hebei Univ, Key Lab Analyt Sci & Technol Hebei Prov, Key Lab Med Chem & Mol Diag, Coll Chem & Environm Sci,Minist Educ, Baoding 071002, Peoples R China. |
| 電子郵件地址: chenzhaohui@xju.edu.cn; qunjing@xju.edu.cn; zhangbb@hbu.edu.cn |
| Affiliations: Xinjiang University; Xinjiang University; Hebei University; Tamkang University |
| 記錄 45，共 122 個 |
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| 作者: Tang, LC (Tang, LC); Lee, MH (Lee, MH); Yang, CH (Yang, CH); Huang, JY (Huang, JY); Chang, CS (Chang, CS) |
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| 摘要: The structural, electronic and optical properties of tetragonal nonlinear optical (NLO) crystals, AgGa(SxSe1-x)(2) (x = 0.0, 0.25, 0.5, 0.75, and 1.0), were investigated theoretically and experimentally. The results obtained indicated that the electronic bandgaps, optical properties and bulk moduli of these compounds were linearly dependent on the substitution concentration of cations. From partial density of state analysis, it was found that the electronic states near the band edges of AgGa(SxSe1-x)(2) were a simple proportional mixture of the atomic orbitals of sulfur and selenium. A cell-volume effect was proposed as the major cause of the linear dependence of material properties on the substitution concentration. It was calculated that the second-order NLO susceptibilities were scaled with the cubic power of bandgap, although a minor deviation existed. This deviation arose from the optical transition moment products. |
| KeyWords Plus: CHALCOPYRITE SEMICONDUCTORS; PSEUDOPOTENTIAL METHOD; POPULATION ANALYSIS; LATTICE-DYNAMICS; AB-INITIO; GAN; AGGASE2; GROWTH |
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地址:
Natl Chiao Tung Univ, Inst Elect Opt Engn, Hsinchu 305, Taiwan. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Chang, CS (通訊作者)， Natl Chiao Tung Univ, Inst Elect Opt Engn, Hsinchu 305, Taiwan. |
| Affiliations: National Yang Ming Chiao Tung University; Tamkang University |
| 記錄 46，共 122 個 |
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| 作者: Lee, MH (Lee, Ming-Hsien); Peng, YC (Peng, Yen-Chun); Wu, HC (Wu, Hsuan-Chung) |
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| 摘要: This study adopted ab initio methods to calculate the effects of intrinsic defects on the electrical and optical properties of Ga-doped ZnO (GZO). The defective types of GZO considered in this study include O vacancies (GaZnVO), Zn vacancies (GaZnVZn), interstitial O (GaZnOi), and a non-defective type (Ga-Zn). The results for calculating formation energy show that, during the GZO preparation process, the growth environment influences the type of intrinsic defects that occur. Under poor O conditions, a GaZnVO structure is most likely to form; conversely, under rich O conditions, GaZnVZn or GaZnOi is most likely to form. The calculated results regarding band structure and density of states indicate that the V-O defect present in the GaZnVO model produces a deep donor level, which substantially reduces transmittance. The V-Zn and O-i defects in GaZnVZn or GaZnOi models reduce carrier concentration and mobility. Subsequently, reduced carrier concentration and mobility significantly increase resistivity. The Ga-Zn structure can be fabricated by introducing appropriate O flow rates during the preparation process. This structure possesses superior photoelectric features. The results obtained in this study were compared with previous experimental literature to explain the potential reasons for the shift in electrical and optical properties under varying O flow rates. (C) 2014 Elsevier B.V. All rights reserved. |
| 作者關鍵字: Ab initio; ZnO; Intrinsic defects; Electronic structure; Optical properties |
| KeyWords Plus: OXYGEN PARTIAL-PRESSURE; THIN-FILMS; LOW-TEMPERATURE; ZINC-OXIDE; 1ST-PRINCIPLES |
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地址:
[Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Peng, Yen-Chun; Wu, Hsuan-Chung] Ming Chi Univ Technol, Dept Mat Engn, New Taipei 24301, Taiwan. |
| 通訊地址: Wu, HC (通訊作者)， Ming Chi Univ Technol, Dept Mat Engn, 84 Gungjuan Rd, Taishan 24301, New Taipei, Taiwan. |
| 電子郵件地址: hcwu@mail.mcut.edu.tw |
| Affiliations: Tamkang University; Ming Chi University of Technology |
| 記錄 47，共 122 個 |
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| 作者: Chen, CW (Chen, CW); Lee, MH (Lee, MH) |
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| 摘要: The workfunctions of single-walled carbon nanotubes (SWNTs) with various geometries and adsorbates have been calculated by the ab initio plane-wave, pseudopotential method. The infinitely-long, capped, open-ended, and close-ended nanotubes show the workfunctions of 4.73, 4.8, 4.43 and 3.75 eV, respectively, and these results exhibit a good agreement with experiments. The effects of participation of foreign adsorbates on the nanotube surface both physically and chemically on the variations of workfunctions have also been studied. In the physisorption process, the electrostatic interaction between adsorbates and nanotubes leads to surface charge redistribution and to workfunction variations. In the chemisorption process, various values in workfunction can be understood in terms of the surface dipole of the terminated bond. (C) 2002 Elsevier Science B.V. All rights reserved. |
| 作者關鍵字: carbon nanotube; filed emission; workfunction; simulation |
| KeyWords Plus: FIELD-EMISSION; ELECTRONIC-STRUCTURE; ENERGY; PSEUDOPOTENTIALS; STABILITY; STATES; GAS |
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地址:
Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 106, Taiwan. Tamkang Univ, Dept Phys, Taipei, Taiwan. |
| 通訊地址: Chen, CW (通訊作者)， Natl Taiwan Univ, Dept Mat Sci & Engn, 1 Roosevelt Rd,Sec 4, Taipei 106, Taiwan. |
| 電子郵件地址: whisky59@ms29.hinet.net |
| Affiliations: National Taiwan University; Tamkang University |
| 記錄 48，共 122 個 |
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| 作者: Chen, ZH (Chen, Zhaohui); Fang, Y (Fang, Yuan); Zhang, WY (Zhang, Wenyao); Chen, WQ (Chen, Wenqiang); Lu, XF (Lu, Xuefang); Jing, Q (Jing, Qun); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Two new isotypic diphosphates, RbALiZnP(2)O(7) (RLZP) and CsLiZnP2O7 (CLZP), have been synthesized by a high-temperature solid-phase method. They both crystallize in the Pnma space group (No. 62) and have similar crystal configurations. ALiZnP(2)O(7) (A = Rb, Cs) consists of a [Li2Zn2P4O20](14- )anionic skeleton, which is composed of Li/ZnO4 tetrahedral and diphosphate groups, and the Rb or Cs atoms are located in the large hole. In this paper, we discuss the structures of the title compounds and isonomic AA'ZnP2O7 (A = alkali metal); it is found that the ionic radii of the cations and bond angles have an effect on the symmetry of the compounds. By analysis, we found that the M/P values have some effect on the dimensionality of the anionic groups in phosphates containing P2O7 groups. Thermal and spectral analyses are carried out on the title compounds. Besides that mentioned above, we also studied the relationship between the electronic structures and optical properties by theoretical calculations. |
| KeyWords Plus: DIMENSIONAL REDUCTION FORMALISM; CRYSTAL-STRUCTURE; OPTICAL-PROPERTIES; EMITTING PHOSPHOR; POLYPHOSPHATE; GROWTH; DIPHOSPHATE; CHAINS; EU2+; NA |
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地址:
[Chen, Zhaohui; Fang, Yuan; Zhang, Wenyao; Chen, Wenqiang; Lu, Xuefang; Jing, Qun] Xinjiang Univ, Phys & Chem Detecting Ctr, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Chen, Zhaohui; Fang, Yuan; Zhang, Wenyao; Chen, Wenqiang; Lu, Xuefang; Jing, Qun] Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH; Jing, Q (通訊作者)， Xinjiang Univ, Phys & Chem Detecting Ctr, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. Chen, ZH; Jing, Q (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: chenzhaohui686@sina.cn; qunjing@xju.edu.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University |
| 記錄 49，共 122 個 |
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| 作者: Lee, MH (Lee, Meng-Hsin); Cheng, JJ (Cheng, Jing-Jy); Lin, CY (Lin, Cha-Yui); Chen, YJ (Chen, Yi-Jyun); Lu, MK (Lu, Mei-Kuang) |
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| 摘要: Solanum lyratum, a medicinal plant, has been used to treat cancers, tumors, and warts for many years. Undifferentiated cell cultures were mainly used to study the precursor-feeding strategy for the production of secondary metabolites of a-solanine, solanidine, and solasodine for pharmaceutical usage. In this study, S. lyratum cells were fed with exogenous plant sterols including cholesterol, stigmasterol, and mixed sterols (P-sitosterol, campesterol, and dihydrobrassicasterol). The results showed that none of the plant sterols exhibited an effect on cell growth as compared to that of the control. Cellular concentrations of solanidine and solasodine were relatively higher than a-solanine levels in all the treatments. The maximal solasodine level in cells was 11.19 mg/g dry weight (DW) after 0.05-1 mg/l stigmasterol feeding, which was about 10-fold higher than the control. With regard to solanidine levels, the maximal level in cells was 5.84 mg/g DW after feeding with 20 mg/l cholesterol. This is the first report on the in vitro enhancement of solanidine and solasodine, steroidal alkaloids with medicinal value, from S. lyratum. (C) 2007 Elsevier Ltd. All rights reserved. |
| 作者關鍵字: Solanum lyratum; precursor feeding; steroidal alkaloid; solanine; solanidine; solasodine |
| KeyWords Plus: CONSTITUENTS; SOLANACEAE; POTATO; STEROL; PLANTS |
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地址:
Taipei Med Univ, Grad Inst Med Informat, Taipei, Taiwan. Natl Res Inst Chinese Med, Taipei, Taiwan. Natl Taiwan Univ, Dept Agron, Taipei, Taiwan. Tamkang Univ, Dept Chem, Taipei, Taiwan. |
| 通訊地址: Lu, MK (通訊作者)， 155-1 Li Nung St,Sec 2, Taipei 112, Taiwan. |
| 電子郵件地址: mklu@mail.nricm.edu.tw |
| Affiliations: Taipei Medical University; National Research Institute of Chinese Medicine; National Taiwan University; Tamkang University |
| 記錄 50，共 122 個 |
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| 作者: Lei, C (Lei, Chen); Yang, ZH (Yang, Zhihua); Zhang, BB (Zhang, Bingbing); Lee, MH (Lee, Ming-Hsein); Jing, Q (Jing, Qun); Chen, ZH (Chen, Zhaohui); Huang, XC (Huang, Xu-Chu); Wang, Y (Wang, Ying); Pan, SL (Pan, Shilie); Janjua, MRSA (Janjua, Muhammad Ramzan Saeed Ashraf) |
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| 摘要: In this work, a potential semiorganic nonlinear optical candidate NH4B[D-(+)-(C4H4O5)](2)center dot H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[D-(+)-(C4H4O5)](2)center dot H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex. In particular, the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and explained. |
| KeyWords Plus: L-ARGININE PHOSPHATE; SINGLE-CRYSTALS; GROWTH; GENERATION; SUSCEPTIBILITIES; ABSORPTION; FRAMEWORK; DESIGN; DAMAGE; SE |
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地址:
[Lei, Chen; Yang, Zhihua; Zhang, Bingbing; Lee, Ming-Hsein; Jing, Qun; Chen, Zhaohui; Huang, Xu-Chu; Wang, Ying; Pan, Shilie; Janjua, Muhammad Ramzan Saeed Ashraf] Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China. [Yang, Zhihua; Jing, Qun; Huang, Xu-Chu; Wang, Ying] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Lee, Ming-Hsein] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. [Janjua, Muhammad Ramzan Saeed Ashraf] Univ Sargodha, Dept Chem, Sargodha 40100, Pakistan. |
| 通訊地址: Yang, ZH (通訊作者)， Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn |
| Affiliations: Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University; University of Sargodha |
| 記錄 51，共 122 個 |
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| 作者: Yu, J (Yu, Jin); Zhang, BB (Zhang, Bingbing); Zhang, XD (Zhang, Xiaodong); Wang, Y (Wang, Ying); Wu, K (Wu, Kui); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Owing to wide infrared (IR) transparency ranges, high laser damage thresholds, and being easy to grow in open air, germanates are emerging as promising mid-infrared (mid-IR) nonlinear optical (NLO) materials. However, the germanates as NLO materials have not been investigated comprehensively and the crystals with large second harmonic generation (SHG) response have not been identified. Herein, we used the first-principles high-throughput screening pipeline for NLO materials to search for excellent NLO crystals from germanates collected in the inorganic crystal structure database. After two steps of screening, three crystals are picked out from 128 structures based on their predicted energy gaps, birefringences, and SHG coefficients. Subsequently, the three germanates are synthesized and measured. The results show that Pb3Ga2Ge4O14 and Ba2TiGe(2)O(8) exhibit a wide energy gap (>3.1 eV) and a strong phase-matchable SHG intensity that are comparable to the benchmark AgGaS2 (0.8 and 1.2 x AgGaS2, respectively). In addition, the statistical analyses of different categories classified according to their cations show that the d(0)-transition metal and lone pair cations are more conducive to achieving a larger SHG response and birefringence compared to other cations in germanates. It gives a guideline for exploring new mid-IR NLO materials. |
| 作者關鍵字: nonlinear optical crystals; second harmonic generation; first-principles; high-throughput screening; germanates |
| KeyWords Plus: LASER DAMAGE THRESHOLD; 2ND-HARMONIC GENERATION; CRYSTAL; GROWTH; SEMICONDUCTORS; LIBGEO4; DESIGN; REGION; OXIDES |
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地址:
[Yu, Jin; Zhang, Bingbing; Zhang, Xiaodong; Wang, Ying; Wu, Kui] Hebei Univ, Coll Chem & Environm Sci, Key Lab Med Chem & Mol Diag, Chem Biol Key Lab Hebei Prov,Minist Educ, Baoding 071002, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, BB; Wang, Y (通訊作者)， Hebei Univ, Coll Chem & Environm Sci, Key Lab Med Chem & Mol Diag, Chem Biol Key Lab Hebei Prov,Minist Educ, Baoding 071002, Peoples R China. |
| 電子郵件地址: zhangbb@hbu.edu.cn; wangy@hbu.edu.cn |
| Affiliations: Hebei University; Tamkang University |
| 記錄 52，共 122 個 |
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| 作者: Ji, WW (Ji, Weiwei); Ye, SF (Ye, Shifan); Lee, MH (Lee, Ming-Hsien); Hao, LY (Hao, Luyuan); Xu, X (Xu, Xin); Agathopoulos, S (Agathopoulos, Simeon); Zheng, DW (Zheng, Dewen); Fang, CH (Fang, Chaohe); Huang, YR (Huang, Yuanrui) |
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| 摘要: Nitrogen-doped gamma-Ca2SiO4:Ce3+ phosphors were successfully produced by a saki state reaction method provided that the Ca/Si molar ratio was >2.05 and N-doping was simultaneously >0.75%. The factors that affect the beta -> gamma phase transformation were also thoroughly investigated. Experimental results were obtained by XRD, FTIR, NMR, SEM, and TEM techniques, along with EDS and SAED analyses. First -principles theoretical calculations were also done. The results showed that the phosphors produced have high photoluminescence and thermal quenching properties, attributed to the covalent nature of the Si-N bond, and the optimum amount of nitrogen incorporation is 0.75%, whereas further increases in nitrogen content degrade the above properties, probably due to the increase in the formation of oxygen vacancies. It was also shown that gamma-Ca2SiO4:Ce3+ is thermodynamically more stable than beta-Ca2SiO4:Ce3+ after nitrogen doping. A dramatic shift in the emission from yellow to light-blue was recorded when the phosphors were heated to 800 C. This was attributed to the migration of Ce3+ from Ca(1) to Ca(2) sites in the 7 -phase, which is confirmed by 4f -> 5d transition energy calculations. |
| KeyWords Plus: DICALCIUM SILICATE; LUMINESCENCE PROPERTIES; LIGHT; RED; STABILITY; EU2+; FABRICATION; EMISSION; BARIUM; CE3+ |
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[Ji, Weiwei; Ye, Shifan; Hao, Luyuan; Xu, Xin] Univ Sci & Technol China, Dept Mat Sci & Engn, Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Agathopoulos, Simeon] Univ Ioannina, Mat Sci & Engn Dept, GR-45110 Ioannina, Greece. [Zheng, Dewen; Fang, Chaohe] Res Inst Petr Explorat & Dev LangFang, Langfang 065000, Hebei, Peoples R China. [Huang, Yuanrui] Wuhan Relabo Energy Technol Co Ltd, Wuhan 430000, Hubei, Peoples R China. |
| 通訊地址: Xu, X (通訊作者)， Univ Sci & Technol China, Dept Mat Sci & Engn, Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China. |
| 電子郵件地址: xuxin@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Tamkang University; University of Ioannina |
| 記錄 53，共 122 個 |
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| 作者: Chen, MC (Chen, Mei-Chun); Chen, MH (Chen, Man-Hua); Wen, BS (Wen, Bor-Shyh); Lee, MH (Lee, Ming-Hsuan); Ma, H (Ma, Hsu) |
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| 摘要: Background: Inhalation injury is an independent risk factor of mortality in burn patients. The burn index (BI), which includes burn depth and size, also plays a role in predicting mortality. We aimed to establish a relationship between survival rate, inhalation injury, and BI. Methods: From 1997 to 2010, 21,791 burn patients from 44 hospitals were retrospectively reviewed. Kaplan-Meier and log-rank assessments were used for survival curve analysis. Chi-square, Fishers-exact test and odds ratio evaluations were used to assess the relationship between mortality rate, inhalation injury, BI. Two population proportion Z test was used to analyze the causes of death and morbidity. The significance level was set at 0.01. Results: The overall mortality rate was 2.1%. Inhalation injuries were found in 7.9% of the patients. The mortality rate of inhalation and non-inhalation injury group was 17.9% and 0.7%, respectively. The survival rate of the inhalation injury group was significantly lower than that of the non-inhalation injury group at BI 0-50. The patients with both inhalation injury and BI less than 50 had significant higher rate to die of pneumonia, respiratory failure, sepsis and wound infection. There was no significant difference when BI was larger than 50. Conclusions: Inhalation injuries significantly reduced the survival rate, especially when the BI was less than 50. The possibility of pulmonary dysfunction and complications arising from inhalation injury should be considered even in patients who have small cutaneous burns associated with inhalation injuries. (C) 2014 Elsevier Ltd and ISBI. All rights reserved. |
| 作者關鍵字: Inhalation injury; Burn index; Survival rate |
| KeyWords Plus: SMOKE-INHALATION; INFECTION; MORTALITY; PNEUMONIA; SEVERITY; SEPSIS; TRAUMA; SCORE; SIZE; TIME |
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[Chen, Mei-Chun; Ma, Hsu] Taipei Vet Gen Hosp, Dept Surg, Div Plast & Reconstruct Surg, Taipei 11217, Taiwan. [Chen, Man-Hua; Wen, Bor-Shyh; Lee, Ming-Hsuan] Tamkang Univ, Dept Stat, New Taipei City, Taiwan. |
| 通訊地址: Ma, H (通訊作者)， Taipei Vet Gen Hosp, Dept Surg, Div Plast Surg, 19 F,201,Sec 2,Shipai Rd, Taipei 11217, Taiwan. |
| 電子郵件地址: sma@vghtpe.gov.tw |
| Affiliations: Taipei Veterans General Hospital; Tamkang University |
| 記錄 54，共 122 個 |
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| 作者: Jiang, XX (Jiang, Xingxing); Kang, L (Kang, Lei); Luo, SY (Luo, Siyang); Gong, PF (Gong, Pifu); Lee, MH (Lee, Ming-Hsien); Lin, ZS (Lin, Zheshuai) |
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| 摘要: Nonlinear optical (NLO) crystals are very important optoelectronic functional materials and their developments have significantly contributed to the progress of laser science and technology for decades. In order to explore new NLO crystals with superior performances, it is greatly desirable to understand the intrinsic relationship between the macroscopic optical properties and microscopic structural features in crystals. In this paper, the applications of density functional theory (DFT) method to the elucidation of the structure-property relationship and to the exploration on novel NLO materials in the ultraviolet and infrared spectrum regions are reviewed. The great success in the linear and NLO property predictions has been achieved using the first-principles computational simulations, and the mechanism understanding obtained by various analysis tools can give substantial guidance to the search and design of new NLO crystals. |
| 作者關鍵字: First-principles; nonlinear optical property; structure-property relationship |
| KeyWords Plus: STRONG 2ND-HARMONIC GENERATION; ALKALINE BERYLLIUM BORATE; AB-INITIO; BAND-GAP; MOLYBDENUM TELLURITE; MECHANISM; CRYSTALS; KDP; UV; IR |
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地址:
[Jiang, Xingxing; Kang, Lei; Luo, Siyang; Gong, Pifu; Lin, Zheshuai] Chinese Acad Sci, Beijing Ctr Crystal R&D, Tech Inst Phys & Chem, Key Lab Funct Crystals & Laser Technol, Beijing 100190, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Jiang, Xingxing; Kang, Lei; Gong, Pifu] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. |
| 通訊地址: Lee, MH (通訊作者)， Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 電子郵件地址: mhslee@mail.tku.edu.tw; zslin@mail.ipc.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS |
| 記錄 55，共 122 個 |
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| 作者: Winkler, B (Winkler, B); Milman, V (Milman, V); Lee, MH (Lee, MH) |
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| 摘要: Ab initio total energy calculations based on density functional theory and the generalized gradient approximation in conjunction with a constant pressure minimization algorithm have been used to demonstrate that the pressure-induced phase transition from a rhombohedrally distorted into an ideal cubic structure of CsGeCl3 involves a change in the stereochemical activity of the lone electron pair from "active" to "inert." (C) 1998 American Institute of Physics. [S0021-9606(98)02413-1]. |
| KeyWords Plus: TOTAL-ENERGY CALCULATIONS |
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地址:
Univ Kiel, Mineral Petrog Inst, D-24098 Kiel, Germany. MSI, Cambridge CB5 8RE, England. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Winkler, B (通訊作者)， Univ Kiel, Mineral Petrog Inst, Olshausenstr 40, D-24098 Kiel, Germany. |
| Affiliations: University of Kiel; Tamkang University |
| 記錄 56，共 122 個 |
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| 作者: Bashir, B (Bashir, Beenish); Zhang, BB (Zhang, Bingbing); Lei, BH (Lei, Bing-Hua); Yang, ZH (Yang, Zhihua); Lee, MH (Lee, Ming-Hsien); Pan, SL (Pan, Shilie) |
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| 摘要: The introduction of fluorine (F) into the borate crystals is proven to be an effective approach in designing novel non-centrosymmetric crystals, which is a requirement for nonlinear optical (NLO) materials. In this contribution, the electronic structure and optical properties of borate fluoride crystals are determined by the first-principles method. First-principles calculations indicate that the key second-harmonic generation (SHG) factor is attributed not only to borate groups but also to the bonding of the F anions with cations where F coordinates to cations (Sr, Ba). The electron withdrawing effect of the F atom leads to the higher values for anisotropy of the polarizability around cation-centered polyhedra, ultimately making it easy for the external electric field of incident light to effect the dielectric susceptibility. The direct contribution of anion on the NLO properties is observed as fluorine-induced variation of electronic structure. |
| KeyWords Plus: NLO CRYSTALS; BAND-GAPS; UV; POLAR; SEMICONDUCTORS; MECHANISM; ALIGNMENT; DESIGN; GROWTH; LAYER |
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[Bashir, Beenish; Zhang, Bingbing; Lei, Bing-Hua; Yang, Zhihua; Lee, Ming-Hsien; Pan, Shilie] Chinese Acad Sci, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. [Bashir, Beenish; Zhang, Bingbing; Lei, Bing-Hua] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Yang, ZH; Pan, SL (通訊作者)， Chinese Acad Sci, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn |
| Affiliations: Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 57，共 122 個 |
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| 作者: Zhang, J (Zhang, Jia); Kang, L (Kang, Lei); Lin, TH (Lin, Tse-Hsing); Jiang, XX (Jiang, Xingxing); Gong, PF (Gong, Pifu); Lee, MH (Lee, Ming-Hsien); Lin, ZS (Lin, Zheshuai) |
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| 摘要: The nonlinear optical (NLO) properties in La9Na3B8O27, La2Na3B3O9 and La2CaB10O19 are investigated using a plane-wave pseudopotential method. Based on the first-principles electronic band structures, the birefringence and second harmonic generation (SHG) coefficients for the three crystals are determined. The calculated values match well with the experimental results. In order to elucidate the microscopic origins of the NLO performances in these crystals, a real-space atom-cutting method is adopted to calculate the contribution from the respective ions and groups. It is revealed that the La cations have covalent interactions with the neighbor O ions so as to form the La-O groups. The La-O bond covalency, combined with the distortion of La-O groups, makes the large contribution to the overall SHG coefficients in addition to the B-O groups, as also intuitively demonstrated by a SHG-density analysis. |
| 作者關鍵字: La-based borate crystals; nonlinear optical properties; first-principles calculations; structure-property relationship |
| KeyWords Plus: 2ND-HARMONIC GENERATION; ELECTRONIC-STRUCTURE; FLUX GROWTH; PLANE-WAVE; CRYSTAL; NA3LA9O3(BO3)(8); SEMICONDUCTORS; EXCHANGE; NA3LA2(BO3)(3); EFFICIENCY |
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[Zhang, Jia; Kang, Lei; Jiang, Xingxing; Gong, Pifu; Lin, Zheshuai] Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Funct Crystals & Laser Technol, Ctr Crystal R&D, Beijing 100190, Peoples R China. [Lin, Tse-Hsing; Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Tamsui 25137, New Taipei, Taiwan. [Zhang, Jia; Kang, Lei; Jiang, Xingxing; Gong, Pifu] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. |
| 通訊地址: Zhang, J (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Funct Crystals & Laser Technol, Ctr Crystal R&D, Beijing 100190, Peoples R China. |
| 電子郵件地址: mhslee@mail.tku.edu.tw; zslin@mail.ipc.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS |
| 記錄 58，共 122 個 |
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| 作者: Su, X (Su, Xin); Yang, ZH (Yang, Zhihua); Lee, MH (Lee, Ming-Hsien); Pan, SL (Pan, Shilie); Wang, Y (Wang, Ying); Fan, XY (Fan, Xiaoyun); Huang, ZJ (Huang, Zhenjun); Zhang, BB (Zhang, Bingbing) |
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| 摘要: A novel mechanism for the nonlinear optical (NLO) effects of vanadium borate crystals, Na3VO2B6O11 (NVB), with distorted VO4 groups was investigated. A comprehensive analysis of the structure-property relationship was performed by combining the experimental measurements, the electronic structures calculations, the SHG-weighted electron density and the real-space atom-contribution analysis to yield the linear and nonlinear optical properties. The contribution of a (VO4)(3-) anionic group to the second harmonic generation (SHG) response was more pronounced than that of the (BO3)(3-) anionic group, which plays a virtual role in the SHG effects in NVB. The anionic (BO3)(3-) groups make dominant contributions to the birefringence, whereas the contribution of the V5+ cations to these linear optical effects is negligible. |
| KeyWords Plus: DENSITY-OF-STATES; 2ND-HARMONIC GENERATION; BAND-STRUCTURE; ELECTRONIC-PROPERTIES; SUSCEPTIBILITIES; GROWTH; VANADATE; CATIONS; OXIDE; DISTORTIONS |
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[Su, Xin; Yang, Zhihua; Lee, Ming-Hsien; Pan, Shilie; Wang, Ying; Fan, Xiaoyun; Huang, Zhenjun; Zhang, Bingbing] Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China. [Su, Xin; Wang, Ying; Huang, Zhenjun; Zhang, Bingbing] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Yang, ZH (通訊作者)， Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn |
| Affiliations: Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 59，共 122 個 |
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| 作者: Tang, JY (Tang, Jia-Ye); Gao, JK (Gao, Jing-Kun); Chen, JH (Chen, Jun-Hua); Hao, LY (Hao, Lu-Yuan); Xu, X (Xu, Xin); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: The photoluminescence properties are sensitive to the cations of the host lattice in many phosphors. We selected a typical oxonitridosilicate phosphor (Eu2+-doped Ba3Si6O12N2 green phosphor) to investigate this interesting phenomenon by using Cambridge Sequential Total Energy Package (CASTEP) based on density functional theory (DFT) under generalized gradient approximation (GGA). The effects of partial substitution of Ca atoms for Ba atoms in the Eu2+-doped Ba3Si6O12N2 phosphors were studied. Full geometry relaxation results indicated that both Ca and Eu atoms preferentially occupy the Ba1 sites in the Ba3Si6O12N2 crystal. According to the calculated total and atom resolved partial density of states, the densities of the upper and lower states related to the luminescence properties are mainly offered by Ba and Eu atoms, respectively. The 5d states of Ba atoms provide extra density of states to the upper states, resulting in enhanced luminescence intensity. The substituent Ca atoms dilute the upper states, leading to the degeneration of the luminescence intensity. The calculation results could also be used to explain that Ba atoms are superior than other alkaline atoms in many oxonitridosilicate phosphors. (C) 2013 Elsevier B. V. All rights reserved. |
| 作者關鍵字: First-principle calculation; Oxonitridosilicate phosphors; Optical properties; Light-emitting diodes |
| KeyWords Plus: LUMINESCENCE PROPERTIES; OPTICAL-PROPERTIES; WHITE; OXYNITRIDE |
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[Tang, Jia-Ye; Gao, Jing-Kun; Chen, Jun-Hua; Hao, Lu-Yuan; Xu, Xin] Univ Sci & Technol China, Dept Mat Sci & Engn, Chinese Acad Sci, Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Xu, X (通訊作者)， Univ Sci & Technol China, Dept Mat Sci & Engn, Chinese Acad Sci, Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China. |
| 電子郵件地址: xuxin@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Tamkang University |
| 記錄 60，共 122 個 |
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| 作者: Luo, MF (Luo, M. F.); Hu, GR (Hu, G. R.); Lee, MH (Lee, M. H.) |
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| 摘要: The surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface have been studied theoretically by using density-functional-theory calculations. The results show that 0.67 ML hydrogen adsorbed on threefold hollow sites forming (3 x 1) superstructure and 0.5 ML hydrogen adsorbed on threefold hollow sites forming (2 x 2)-2H superstructure with central H at trigonal sites induce most significant substrate reconstructions and that fits best the observed (3 x 3) and (2 x 2) LEED patterns, respectively. The potential energies for the hydrogen in these two models are also lower than those in other competing models. Accordingly, these two models are the most preferable structures for 0.5-0.67 ML and 0.3-0.5 ML hydrogen adsorbed on the Cu(1 1 1) surface. In addition, the calculations also suggest that the lateral H-H interaction is not of simple repulsion and how the adsorbed hydrogen is arrayed is important in modifying the adsorption energy. (c) 2007 Elsevier B.V. All rights reserved. |
| 作者關鍵字: adsorption; atomic hydrogen; Cu(111); density-functional-theory calculations; reconstruction; adsorption energy |
| KeyWords Plus: METAL-SURFACES; H-ATOMS; ADSORPTION; DYNAMICS; ABSORPTION; CHEMISORPTION; ABSTRACTION; 1ST-PRINCIPLES; DIFFRACTION; DESORPTION |
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地址:
Natl Cent Univ, Dept Phys, Jungli 32054, Taiwan. Natl Cent Univ, Ctr Complex Syst, Jungli 32054, Taiwan. Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. Tamkang Univ, Ctr Nanosci & Technol, Tamsui 25137, Taiwan. |
| 通訊地址: Luo, MF (通訊作者)， Natl Cent Univ, Dept Phys, Jungli 32054, Taiwan. |
| 電子郵件地址: mfl28@phy.ncu.edu.tw; mhslee@mail.tku.edu.tw |
| Affiliations: National Central University; National Central University; Tamkang University; Tamkang University |
| 記錄 61，共 122 個 |
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| 作者: Zhang, XD (Zhang, Xiaodong); Guo, LC (Guo, Lichao); Zhang, BB (Zhang, Bingbing); Yu, J (Yu, Jin); Wang, Y (Wang, Ying); Wu, K (Wu, Kui); Wang, HJ (Wang, Hai-jun); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Oxonitridosilicates, in which O atoms in SiO4 are partially substituted by N atoms, are proposed to improve optical anisotropies of silicates as UV NLO materials. The optical properties calculation showed that the heteroleptic SiOxN4-x (x = 1-3) tetrahedra have strong polarizability anisotropy and large hyperpolarizability. Accordingly, nine noncentrosymmetric (NCS) oxonitridosilicate crystals collected in the inorganic crystal structural database (ICSD) are evaluated by using the first principles method. Finally, Si2N2O and LiSiON are screened out owing to wide band gaps (6.49 and 6.95 eV), large birefringences (0.102 and 0.060 at 1064 nm), and large SHG coefficients (3.3 and 2.2 times that of d(36)(KDP)). More importantly, the cation selection and structural characteristics that are beneficial for enhancing the band gap and birefringence are identified. This study provides a novel strategy to design and find UV NLO crystals. |
| KeyWords Plus: AMMONIUM DIHYDROGEN PHOSPHATE; CRYSTAL-STRUCTURE; EXPANDING FRONTIERS; GENERATION; QUARTZ; SUSCEPTIBILITIES; BIREFRINGENCE; MECHANISM; Y2SI3O3N4; GROWTH |
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地址:
[Zhang, Xiaodong; Guo, Lichao; Zhang, Bingbing; Yu, Jin; Wang, Ying; Wu, Kui; Wang, Hai-jun] Hebei Univ, Chem Biol Key Lab Hebei Prov, Key Lab Med Chem & Mol Diag, Coll Chem & Environm Sci,Minist Educ, Baoding 071002, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, BB; Wu, K (通訊作者)， Hebei Univ, Chem Biol Key Lab Hebei Prov, Key Lab Med Chem & Mol Diag, Coll Chem & Environm Sci,Minist Educ, Baoding 071002, Peoples R China. |
| 電子郵件地址: zhangbb@hbu.edu.cn; wukui@hbu.edu.cn |
| Affiliations: Hebei University; Tamkang University |
| 記錄 62，共 122 個 |
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| 作者: Hao, L (Hao, Lin); Yang, L (Yang, Lei); Lee, MH (Lee, Ming-Hsien); Lin, TH (Lin, Tseh-Hsing); Zhang, ZF (Zhang, ZhongFeng); Xie, XN (Xie, XiangNan); Zhu, H (Zhu, Hong) |
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| 摘要: We report the Rietveld refinement of powder X-ray diffraction (XRD) pattern and first- principles calculations for the half-Cr3+ doped YMnO3 compound. The Rietveld refinement results suggest that the compound has a monoclinic structure with the Mn3+/Cr3+ layers alternately stacking along the [001] direction. The first-principles calculations show that the structure with layered B-site cation ordering has the lowest total energy; meanwhile, the insulating ferrimagnetic state is more favored compared to the ferromagnetic state, which is in agreement with the reported experimental results. Based upon Goodenough's model of semi-covalent exchange, we argue that the anisotropic magnetic couplings between the Mn3+/Cr3+ cations ordered in layered pattern play an important role for the ferrimagnetism in the compound. (C) 2014 Elsevier B. V. All rights reserved. |
| 作者關鍵字: Cr-doped manganite; X-ray diffraction; First-principles calculations; Ferrimagnetics; Semi-covalent exchange interaction |
| KeyWords Plus: ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; DOUBLE PEROVSKITES; LA; MAGNETORESISTANCE |
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地址:
[Hao, Lin; Zhang, ZhongFeng; Xie, XiangNan; Zhu, Hong] Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China. [Yang, Lei] China Three Gorges Univ, Collaborat Innovat Ctr Magnetoelect Ind, Yichang, Hubei, Peoples R China. [Lee, Ming-Hsien; Lin, Tseh-Hsing] Tamkang Univ, Dept Phys, Taipei, Taiwan. |
| 通訊地址: Zhu, H (通訊作者)， Univ Sci & Technol China, Dept Phys, 96 Jinzhai Rd, Hefei 230026, Anhui, Peoples R China. |
| 電子郵件地址: zhuh@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Tamkang University |
| 記錄 63，共 122 個 |
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| 作者: Li, YQ (Li, Yuqiong); Chen, JH (Chen, Jianhua); Chen, Y (Chen, Ye); Zhao, CH (Zhao, Cuihua); Lee, MH (Lee, Ming-Hsien); Lin, TH (Lin, Tse-Hsing) |
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| 摘要: Pyrite is an attractive material as its good photovoltaic performance; however, the presence of marcasite phase is considered to be detrimental to pyrite as a photovoltaic material due to its low band gap. Density functional theory (DFT) combined with Hubbard U correction was used to perform the calculations on the crystal structures, electronic structures, and optical properties of pyrite and marcasite in the present work. When a U value of 1.5 eV is adopted to Fe 3d, the band gaps of pyrite and marcasite are calculated to be 1.05 eV and 1.33 eV, respectively, compared to 0.54 eV and 1.05 eV without adopting U. It is found that the fundamental band gap in pyrite is formed by Fe 3d-S 3p transition while in marcasite it is formed by Fe 3d-Fe 3d transition. The larger band gap of marcasite suggests that the presence of marcasite could not deteriorate the photovoltaic performance of pyrite. The subsequent calculations on the optical properties confirmed a very similar optical absorption performance of marcasite to pyrite, even finding a redshift of the optical absorption edge of marcasite compared to pyrite in the low energy region and a wider absorption range in the high energy region. These results were associated with the Fe octahedron differences in the crystals, which resulted in a different d orbital splitting scheme proposed in our study. |
| 作者關鍵字: Pyrite; Marcasite; Electronic structures; Optical properties; Density functional method |
| KeyWords Plus: BAND-GAP; FES2; SULFIDES; SPECTRA |
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地址:
[Li, Yuqiong; Chen, Jianhua; Chen, Ye; Zhao, Cuihua] Guangxi Univ, Sch Resources Environm & Mat, Nanning 530004, Peoples R China. [Chen, Jianhua] Guangxi Univ, Innovat Ctr Met Resources Utilizat & Environm Pro, Nanning 530004, Peoples R China. [Lee, Ming-Hsien; Lin, Tse-Hsing] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Chen, JH; Zhao, CH (通訊作者)， Guangxi Univ, Sch Resources Environm & Mat, Nanning 530004, Peoples R China. |
| 電子郵件地址: jhchen@gxu.edu.cn; xiaocui2000110@163.com |
| Affiliations: Guangxi University; Guangxi University; Tamkang University |
| 記錄 64，共 122 個 |
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| 作者: Lin, ZH (Lin, ZH); Xu, LF (Xu, LF); Li, RK (Li, RK); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Lee, MH (Lee, MH); Wang, EG (Wang, EG); Wang, DS (Wang, DS) |
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| 摘要: The hygroscopic properties of the borate crystals LiB3O5, CsB3O5, and CsLiB6O10 are studied by density-functional theory. It is found that the absorption energy and the diffusion mechanism of water molecules differ significantly for the three crystals. The deliquescent properties of borate crystals are determined mainly by the stress induced by water absorption. Our calculations are in good agreement with experimental observations. |
| KeyWords Plus: NONLINEAR-OPTICAL CRYSTAL; GENERATION; CSLIB6O10; CSB3O5; WATER |
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地址:
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, Beijing 100080, Peoples R China. Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England. |
| 通訊地址: Lin, ZH (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, POB 2711, Beijing 100080, Peoples R China. |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; Institute of Physics, CAS; Tamkang University; University of Cambridge |
| 記錄 65，共 122 個 |
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| 作者: Lin, ZS (Lin, ZS); Wang, ZZ (Wang, ZZ); Chen, CT (Chen, CT); Wu, IP (Wu, IP); Lee, MH (Lee, MH) |
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| 摘要: The prospect of beryllium-oxygen anionic group, especially (BeO3)(4-) anionic group, as the basic structural unit to search for new nonlinear optical (NLO) crystals is evaluated by anionic group theory and density functional theory. Our calculations reveal that the birefringence of the crystals containing only beryllium-oxygen anionic group is too small to satisfy the conditions of good NLO crystals for vacuum ultraviolet (VUV) applications, although the microscopic NLO coefficients of coplanar (BeO3)(4-) group is comparable to that of (BO3)(3-) group. (C) 2004 Elsevier B.V. All rights reserved. |
| KeyWords Plus: MECHANISM; BORATE |
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地址:
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, Beijing 100080, Peoples R China. Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, POB 2711, Beijing 100080, Peoples R China. |
| 電子郵件地址: zslin@cl.cryo.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; University of Cambridge; Tamkang University |
| 記錄 66，共 122 個 |
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| 作者: Yin, LJ (Yin, Liang-Jun); Xie, WJ (Xie, Wen-Jie); Wang, M (Wang, Meng); Tian, W (Tian, Wei); Zhang, SH (Zhang, Sheng-Hui); Liang, YL (Liang, Ying-Lin); Lee, MH (Lee, Ming-Hsien); Liu, MZ (Liu, Ming-zhen); Jian, X (Jian, Xian); Deng, LJ (Deng, Long-Jiang) |
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| 摘要: Performing carbon coating on the surface of phosphors has been proven to be an effective strategy to enhance the oxidation resistance, which is an important factor to achieve stable luminescent devices. Therefore, a good understanding of the protection mechanism favors a continuous improvement of oxidation resistance of phosphors. In present paper, the evolution of the carbon layer, Eu valence (Eu2+/Eu3+), and luminescent properties for the C coated BaMgAl10O17: Eu2+ phosphor when annealed at high temperature is investigated carefully. Decrease of carbon layer promotes the appearance color transition from black to white as the annealing temperature rises to 1000 degrees C in air. As expected, the decrease of carbon layer will enhance the luminescence intensity, but risk the possible oxidation of Eu2+ to Eu3+, which inhibits the blue emission ascribed to Eu2+. The results indicate that luminescence intensity of phosphor is dependent on the synergistic effect of carbon thickness and Eu2+/Eu3+ ratio. Additionally, a reduction reaction of Eu3+ to Eu2+ is observed in C coated BaMgAl10O17: Eu2+ phosphor when annealed at high temperature, which also contributes to the higher luminescence intensity. |
| 作者關鍵字: Coating; Oxidation resistance; BAM phosphor; Reduction; Luminescence |
| KeyWords Plus: THERMAL-STABILITY; DEGRADATION; PHOTOLUMINESCENCE |
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[Yin, Liang-Jun; Wang, Meng; Tian, Wei; Zhang, Sheng-Hui; Jian, Xian] Univ Elect Sci & Technol China, Sch Mat & Energy, 2006 Xiyuan Rd, Chengdu 611731, Sichuan, Peoples R China. [Xie, Wen-Jie] Anhui Jianzhu Univ, Sch Mat & Chem Engn, Hefei, Anhui, Peoples R China. [Liang, Ying-Lin] Univ Elect Sci & Technol China, Sch Mech Engn, 2006 Xiyuan Rd, Chengdu 611731, Sichuan, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Liu, Ming-zhen] Univ Elect Sci & Technol China, Ctr Appl Chem, Chengdu 611731, Sichuan, Peoples R China. [Deng, Long-Jiang] Univ Elect Sci & Technol China, Natl Engn Res Ctr Electromagnet Radiat Control Ma, 2006 Xiyuan Rd, Chengdu, Sichuan, Peoples R China. |
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通訊地址:
Jian, X (通訊作者)， Univ Elect Sci & Technol China, Sch Mat & Energy, 2006 Xiyuan Rd, Chengdu 611731, Sichuan, Peoples R China. Deng, LJ (通訊作者)， Univ Elect Sci & Technol China, Natl Engn Res Ctr Electromagnet Radiat Control Ma, 2006 Xiyuan Rd, Chengdu, Sichuan, Peoples R China. |
| 電子郵件地址: jianxian@uestc.edu.cn; denglj@uestc.edu.cn |
| Affiliations: University of Electronic Science & Technology of China; Anhui Jianzhu University; University of Electronic Science & Technology of China; Tamkang University; University of Electronic Science & Technology of China; University of Electronic Science & Technology of China |
| 記錄 67，共 122 個 |
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| 作者: Tien, LG (Tien, Li-Gan); Tsai, CH (Tsai, Chuen-Homg); Li, FY (Li, Feng-Yin); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: The relationship between the bandgap and the vacancy density is investigated from first principles. The range influence of a vacancy defect due to structural deformation is characterized and a microscopic explanation is proposed to relate the structural deformation to the bandgap variation. In order to investigate the effect of the defect density on carbon nanotube, 5 models of (5,5) armchair carbon nanotubes were built with the defect density as one vacancy per 79, 119, 159, 199 and 239 carbon atoms, respectively. The long range of influence of a MVD is characterized by structural deformation analysis and the strain caused by the MVD is the main reason to cause the strong fluctuation in bandgap of the defected armchair SWCNTs. However, no simple correlation between the MVD density and bandgap, are found. Our results can shed some light on the instability of the defected armchair SWCNTs in electronic properties synthesized via ion-irradiation for future potential applications. (C) 2007 Elsevier B.V. All rights reserved. |
| 作者關鍵字: armchair carbon nanotube; vacancy defect density; dangling bond |
| KeyWords Plus: METAL-SEMICONDUCTOR TRANSITION; TOTAL-ENERGY CALCULATIONS; IRRADIATION; EXCHANGE |
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地址:
[Li, Feng-Yin] Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. [Tien, Li-Gan; Tsai, Chuen-Homg] Natl Tsing Hua Univ, Dept Engn & Syst Sci, Hsinchu 300, Taiwan. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Tamsui 251, Taipei County, Taiwan. |
| 通訊地址: Li, FY (通訊作者)， Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. |
| 電子郵件地址: feng64@nchu.edu.tw |
| Affiliations: National Chung Hsing University; National Tsing Hua University; Tamkang University |
| 記錄 68，共 122 個 |
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| 作者: Chen, WQ (Chen, Wenqiang); Jing, Q (Jing, Qun); Zhang, QQ (Zhang, Qiaoqiao); Lee, MH (Lee, Ming-Hsien); Lu, XF (Lu, Xuefang); Wei, P (Wei, Ping); Chen, ZH (Chen, Zhaohui) |
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| 摘要: Introduction transition metal with d(10) electrons and lone pair cations with large radius into phosphate systems are helpful to get new crystal structure configuration. Guided by the above method, the first lead cadmium phosphate, Pb2Cd3(PO4)(2)(P2O7), was synthesized. Pb2Cd3(PO4)(2)(P2O7) features a three-dimensional (3D) structure, in which Pb(1)(2)O-8 dimer and Pb(2)O-5 polyhedra are filled between the two-dimensional (2D) layers, which are composed of unique [Cd6P8O30] groups. In the (PbMPO)-M-II-P-II (M-II = without or divalent metal ions) systems, the title compound is the first phosphate containing two different P-O groups simultaneously. The ratios of cation/phosphorus (C/P) and polymerization modes of P-O anions have a close relationship by many structural comparisons. Thermal analysis shows that Pb2Cd3(PO4)(2)(P2O7) melts congruently and is thermally stable. In addition, the UV/Vis-IR diffuse reflectance spectrum and infrared (IR) spectrum have been reported. The relationship between electronic structure and optical properties was clarified by first-principles studies. |
| 作者關鍵字: Lead cadmium phosphate; Structure elucidation; Mixed P-O groups; Optical properties |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; SINGLE-CRYSTAL STRUCTURE; MAGNETIC-PROPERTIES; PHOSPHATE; TRANSFORMATION; CONDUCTIVITY; DESIGN; PHASE |
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地址:
[Chen, Wenqiang; Jing, Qun; Zhang, Qiaoqiao; Lu, Xuefang; Wei, Ping; Chen, Zhaohui] Xinjiang Univ, Phys & Chem Detecting Ctr, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Chen, Wenqiang; Jing, Qun; Zhang, Qiaoqiao; Lu, Xuefang; Wei, Ping; Chen, Zhaohui] Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Chen, Wenqiang; Jing, Qun; Zhang, Qiaoqiao; Lu, Xuefang; Wei, Ping; Chen, Zhaohui] Xinjiang Univ, Coll Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH (通訊作者)， Xinjiang Univ, Phys & Chem Detecting Ctr, 666 Shengli Rd, Urumqi 830046, Peoples R China. Chen, ZH (通訊作者)， Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. Chen, ZH (通訊作者)， Xinjiang Univ, Coll Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: chenzhaohui686@sina.cn |
| Affiliations: Xinjiang University; Xinjiang University; Xinjiang University; Tamkang University |
| 記錄 69，共 122 個 |
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| 作者: Lin, ZS (Lin, Z. S.); Xu, LF (Xu, L. F.); Liu, LJ (Liu, Lijuan); Xu, J (Xu, J.); Lee, MH (Lee, M. H.); Fang, Z (Fang, Z.); Chen, CT (Chen, C. T.) |
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| 摘要: We show, based on systematic first-principles calculations, that the ultraviolet (UV) optical properties of the nonlinear optical crystal K2Al2B2O7 can be dramatically improved by eliminating the Fe impurity through the controlling of Fe charge state during crystal growth. Our results reveal that the Fe3+ impurity can easily replace the Al site with very low formation energy, resulting in the strong UV absorption which can be quantitatively understood from the formation of in-gap states and corresponding p-d transition. Moreover, it is demonstrated that modification of the Fe charge state greatly increases its formation energy, which prevents it from incorporation into the crystal during the growth process and results in the elimination of these absorption peaks and the improvement of UV optical properties. |
| KeyWords Plus: 1ST PRINCIPLES; GENERATION; SEMICONDUCTORS; POTENTIALS; LASER; TIO2; WAVE; GAP |
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地址:
[Lin, Z. S.; Liu, Lijuan; Chen, C. T.] Chinese Acad Sci, Beijing Ctr Crystal R&D, Key Lab Funct Crystals & Laser Technol, Tech Inst Phys & Chem, Beijing 100190, Peoples R China. [Xu, L. F.; Fang, Z.] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Xu, J.] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China. [Lee, M. H.] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Beijing Ctr Crystal R&D, Key Lab Funct Crystals & Laser Technol, Tech Inst Phys & Chem, POB 2711, Beijing 100190, Peoples R China. |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; Institute of Physics, CAS; Renmin University of China; Tamkang University |
| 記錄 70，共 122 個 |
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| 作者: Lin, ZS (Lin, ZS); Wang, ZZ (Wang, ZZ); Yang, HT (Yang, HT); Chen, CT (Chen, CT); Lee, MH (Lee, MH) |
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| 摘要: Electronic and band structure calculations of SrBe3O4 crystal from first principles are performed based on a plane-wave pseudopotential method for the first time. The linear refractive indices and the static second-harmonic generation (SHG) coefficients are also calculated by the SHG formula improved by our group. The calculated values are in good agreement with the experimental values. A real-space atom-cutting method is adopted to analyze the respective contributions of the cation and anionic groups to the optical response. The results show that the contribution of the (SrO9) group to the SHG coefficients is more pronounced than that of (BeO3)(4-) and (BeO4)(6-) groups. Because the plane BeO3 and tetrahedral BeO4 groups have a little covalent bonding, they only give a tenth of the contribution of the SrO9 group. (C) 2002 American Institute of Physics. |
| KeyWords Plus: COEFFICIENTS |
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地址:
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, Beijing 100080, Peoples R China. Tamkang Univ, Dept Phys, Taipei 251, Taiwan. Nanjing Univ, Dept Phys, Nanjing 210008, Peoples R China. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal Res & Dev, POB 2711, Beijing 100080, Peoples R China. |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University; Nanjing University |
| 記錄 71，共 122 個 |
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| 作者: Yang, Y (Yang, Ya); Wu, K (Wu, Kui); Zhang, BB (Zhang, Bingbing); Wu, XW (Wu, Xiaowen); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: A new family of Na(3)AgSnQ(4) (Q= S or Se) and (Na3MInS4)-In-II (M-II = Cd or Hg) was successfully synthesized in vacuum-sealed silica tubes for the first time. They exhibit similar isolated one-dimensional (1D) double chains {[AgSnQ(4)](n) vs [(M-II/In)S-4](n)} in their structures. After the detailed survey on the Inorganic Crystal Structure Database, title compounds can be described as the first discovered examples exhibiting novel 1D double-chain configurations in the known 171 (M-IB and M-IVA) or 48 (M-IIB and M-IIIA) element-based quaternary A-M-IB/M-IIB-M-IVA/M-IIIA-Qchalcogenides. In addition, their dimensionalities on the mode of connection between two anionic groups are closely related to the empirical A/(IB+IVA) and A/(IIB+IIIA) in the unit cell or the (IB+IVA)/Q and (IIB+IIIA)/Qratios, which may produce a good way to predict and design new chalcogenides with low-dimensional structures. Photoluminescence measurement shows that Na3CdGaS4 and Na3CdInS4 display strong red emission (648 and 647 nm) at room temperature that also agrees well with the change in color from yellow to red under the irradiation of an ultraviolet lamp. Moreover, all of the title crystals exhibit a large optical anisotropy (Delta n@1064 nm >= 0.13), and isolated 1D double chains may produce a huge effect to enhance optical anisotropy based on the first-principles calculations, which also gives us a feasible way to design new birefringent materials. |
| KeyWords Plus: PHOTOCATALYTIC HYDROGEN EVOLUTION; METAL CHALCOGENIDES; 2ND-HARMONIC GENERATION; CRYSTAL-STRUCTURE; BAND-GAP; M-IV; GE; SULFIDE; SE; SN |
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地址:
[Yang, Ya; Wu, Kui; Zhang, Bingbing; Wu, Xiaowen] Hebei Univ, Coll Chem & Environm Sci, Key Lab Analyt Sci & Technol Hebei Prov, Key Lab Med Chem & Mol Diag,Minist Educ, Baoding 071002, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Wu, K; Zhang, BB (通訊作者)， Hebei Univ, Coll Chem & Environm Sci, Key Lab Analyt Sci & Technol Hebei Prov, Key Lab Med Chem & Mol Diag,Minist Educ, Baoding 071002, Peoples R China. |
| 電子郵件地址: wukui@hbu.edu.cn; zhangbingbing@hbu.edu.cn |
| Affiliations: Hebei University; Tamkang University |
| 記錄 72，共 122 個 |
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| 作者: Yin, LJ (Yin, Liang-Jun); Cai, C (Cai, Chao); Wang, H (Wang, Hui); Zhao, YJ (Zhao, Yu-Jie); Van Bui, H (Van Bui, Hao); Jian, X (Jian, Xian); Tang, H (Tang, Hui); Wang, X (Wang, Xin); Deng, LJ (Deng, Long-Jiang); Xu, X (Xu, Xin); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Superior thermal quenching and degradation of phosphors are required for long lifetime lighting devices, such as light-emitting diodes, which can be realized through composition modification. Here, Al-N bonds in AlON: Eu2+ phosphors are substituted by higher bond order of Si-C. Photoluminescence (PL) results show thermal quenching (at 150 degrees C) and thermal degradation (after 600 degrees C treatment in air) are improved by 5% and 8% with a small decrease of PL intensity in 5% SiC doped AlON: Eu2+ phosphor. To explain these observations, first-principles computational study was performed to understand the Si and C configuration in AlON: Eu2+. The calculations reveal that Si and C elements are not randomly distributed in AlON lattice. It was found that Si prefers occupying tetrahedral sites (Td-Si) and the insertion of C in Td-Si is always energetically favorable, which results in the formation of SiC4 and SiNC3 clusters. Thus, the Al-N substitution by Si-C induces a stronger local structure, which accounts for the emission redshift and better thermal stability. (C) 2017 Published by Elsevier B.V. |
| 作者關鍵字: Oxynitride; Photoluminescence; Rare-earths; First principles theory |
| KeyWords Plus: ALUMINUM OXYNITRIDE; CONVERSION PHOSPHORS; OPTICAL-PROPERTIES; CRYSTAL-STRUCTURE; PHOTOLUMINESCENCE; NMR; PSEUDOPOTENTIALS; CHEMISTRY; NITRIDE; M=CA |
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地址:
[Yin, Liang-Jun; Wang, Hui; Jian, Xian; Tang, Hui] Univ Elect Sci & Technol China, Sch Energy Sci & Engn, 2006 Xiyuan Rd, Chengdu, Sichuan, Peoples R China. [Cai, Chao] Chengdu Fine Opt Engn Res Ctr, Chengdu, Sichuan, Peoples R China. [Zhao, Yu-Jie] Xiamen Univ, Coll Mat, Xiamen 316005, Peoples R China. [Van Bui, Hao] Delft Univ Technol, Fac Appl Sci, Dept Chem Engn, Delft, Netherlands. [Wang, Xin; Deng, Long-Jiang] Univ Elect Sci & Technol China, Natl Engn Res Ctr Electromagnet Radiat Control Ma, 2006 Xiyuan Rd, Chengdu, Sichuan, Peoples R China. [Xu, Xin] Univ Sci & Technol China, Dept Mat Sci & Engn, Lab Mat Energy Convers, Hefei, Anhui, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei, Taiwan. |
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通訊地址:
Yin, LJ (通訊作者)， Univ Elect Sci & Technol China, Sch Energy Sci & Engn, 2006 Xiyuan Rd, Chengdu, Sichuan, Peoples R China. Lee, MH (通訊作者)， Tamkang Univ, Dept Phys, New Taipei, Taiwan. |
| 電子郵件地址: ylj@mail.ustc.edu.cn; mhslee@mail.tku.edu.tw |
| Affiliations: University of Electronic Science & Technology of China; Xiamen University; Delft University of Technology; University of Electronic Science & Technology of China; Chinese Academy of Sciences; University of Science & Technology of China, CAS; Tamkang University |
| 記錄 73，共 122 個 |
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標題:
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| 作者: Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie); Yu, HW (Yu, Hongwei); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Pb4O(BO3)(2) has a layered-type arrangement with optimally aligned BO3 triangles. The optical band gap is 3.317 eV obtained via the extrapolation method from the UV-vis-IR optical diffuse reflectance spectrum, consequently the absorption edge is about 374 nm. Density functional calculations using a generalized gradient approximation were utilized to investigate the electronic structures and optical properties of Pb4O(BO3)(2). The calculated band structures show a direct gap of 2.608 eV, which is in agreement with the experimental optical band gap. A delocalized pi bonding of BO3 triangles and the stereo-effect of the lone pair 6s(2) of lead cations are studied in electron densities. The birefringence is about 0.039-0.061 with the wavelength larger than about 375 nm. The calculated second-order susceptibility d(24)=3.5 d(36) (KDP) which is well consistent with the powder SHG intensity. (C) 2012 Elsevier Inc. All rights reserved. |
| 作者關鍵字: First-principles calculation; Nonlinear optical crystal; Electronic structure; Optical property; Lone pair |
| KeyWords Plus: ABSORPTION-EDGE; DISTORTIONS |
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地址:
[Yang, Zhihua; Pan, Shilie; Yu, Hongwei] Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China. [Yu, Hongwei] Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Yang, ZH (通訊作者)， Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 S Beijing Rd, Urumqi 830011, Peoples R China. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn |
| Affiliations: Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 74，共 122 個 |
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標題:
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| 作者: Lin, JS (Lin, JS); Kuo, YT (Kuo, YT); Lee, MH (Lee, MH); Lee, KH (Lee, KH); Chen, JC (Chen, JC) |
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| 摘要: Ab initio total energy calculations based on a norm-conserving optimized pseudopotential and density functional theory with a generalized gradient approximation (GGA) have been used to study the structures and energetics in connection with Si(100) surface and the silane (SiH4) adsorbed Si(100) surface. The electronic properties, i.e. layer-resolved density of state and atomic-resolved density of state, of Si(100)-(2 x 2) surface and Si(100)-(2 x 2) (SiH3:H) surface have been calculated. The surface electronic states arising from the buckled Si=Si dimer are characterized to illustrate the bonding nature of Si(100)-(2 X 2) and Si(100)-(2 x 2) (SiH3:H). (C) 2000 Elsevier Science B.V. All rights reserved. |
| 作者關鍵字: density functional theory; pseudopotential; chemical vapor deposition; silane; Si(100) surface; density of state |
| KeyWords Plus: TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; LARGE SYSTEMS; PSEUDOPOTENTIALS; SILICON; ADSORPTION; DECOMPOSITION; ENERGETICS; CHEMISTRY; MECHANISM |
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地址:
Tamkang Univ, Dept Chem, Tamsui 25137, Taiwan. Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. |
| 通訊地址: Lin, JS (通訊作者)， Tamkang Univ, Dept Chem, Tamsui 25137, Taiwan. |
| Affiliations: Tamkang University; Tamkang University |
| 記錄 75，共 122 個 |
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| 作者: Zhang, QQ (Zhang, Qiaoqiao); Mushahali, H (Mushahali, Hahaer); Duan, HM (Duan, Haiming); Lee, MH (Lee, Ming-Hsien); Jing, Q (Jing, Qun) |
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| 摘要: In this paper, the linear and second order nonlinear optical properties of CsGeX3 (X = Cl, Br, and I) compounds have been investigated using the finite field method combined with the density functional investigation. The obtained results are in good agreement with the experimental values. The electron density distribution nearby the fermi level is the lobe-like lone pair electrons which make the germanium-halogen polyhedron distorted. The atomic contribution to the birefringence and SHG response is analyzed using the Born effective charges, the variation of the atomic charges, and the SHG density method. The results show that the germanium and halogen atoms give main contribution to the optical anisotropic birefringence and the SHG response. |
| 作者關鍵字: IR NLO compounds; Finite field method; Birefringence; Born effective charges |
| KeyWords Plus: PHASE-MATCHING CHARACTERISTICS; 2ND-HARMONIC GENERATION; KBBF-FAMILY; BERYLLIUM-FREE; SHG ENHANCEMENT; CRYSTAL-GROWTH; NLO CRYSTALS; LONE-PAIRS; RB; BIREFRINGENCE |
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地址:
[Zhang, Qiaoqiao; Mushahali, Hahaer; Duan, Haiming; Jing, Qun] Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Duan, HM; Jing, Q (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: duan91870@sina.com; qunjing@xju.edu.cn |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 76，共 122 個 |
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| 作者: Cheng, JN (Cheng, Jianian); Lee, MH (Lee, Ming-Hsien); Zhang, J (Zhang, Jun) |
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| 摘要: Desiring a high-performance infrared (IR) material with a wide band gap and large second harmonic generation (SHG) response motivates the studies about the chemistry and electronic structure of microscopic structures. In this research, the covalence, electronic structure and mechanism of SHG effect for a typical IR system, d(10) metal chalcogenides with AB(2)S(4) (A = Cd, Hg; B = Al, Ga) family, were systemically investigated. It reveals that the dp hybridization, size effect and the cation electronegativity induce the changes of band gaps. Besides the decrease of charge-transfer energy enlarging the SHG effect, we found that the strong covalent interaction between atoms is also beneficial to the SHG enhancement. More importantly, the nonlinear optical (NLO) functional units for superior IR performances were investigated, and the results show that IIIA-S functional units have strong covalent interaction and more priority on NLO properties. Furthermore, the electronic structures of sulfur in the compounds are susceptible to the type of cations, and consequently affect the NLO properties. (C) 2018 Elsevier B.V. All rights reserved. |
| 作者關鍵字: Influence of cations; DFT; Electronic structure; NLO properties |
| KeyWords Plus: NONLINEAR-OPTICAL PROPERTIES; DIAMOND-LIKE SEMICONDUCTOR; BAND-GAP; CRYSTAL; SE; SUSCEPTIBILITIES; PREDICTION; AGGAS2 |
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地址:
[Cheng, Jianian; Zhang, Jun] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Xinjiang, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, J (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Xinjiang, Peoples R China. |
| 電子郵件地址: zhangjunxju@163.com |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 77，共 122 個 |
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| 作者: Chen, HA (Chen, Hsin-An); Lee, MH (Lee, Ming-Hsien); Chen, CW (Chen, Chun-Wei) |
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| 摘要: The recently emerging class of solid-state hybrid organic-inorganic perovskite-based solar cells has demonstrated remarkably high power conversion efficiencies of up to similar to 20%. It is expected that a detailed understanding of wavelength-(or energy-) dependent optical transition processes for light harvesting of perovskite solar cell materials will be a crucial factor to further improve the photovoltaic performances. In this work, we would like to employ the first-principles calculations to investigate the wavelength-(or energy-) dependent optical transition mechanism for light harvesting of the CH3NH3PbI3 perovskite material. A method called the band-resolved optical constant analysis technique was developed to investigate the wavelength-(or energy-) dependent optical absorption mechanism of the perovskite material. Based on the analyses, we are able to visualize and quantize the detailed wavelength-(or energy-) dependent optical transition processes involved in the broad absorption spectrum of a perovskite material, which provides deep insight into the understanding of the light-harvesting mechanism of this promising photovoltaic material. |
| KeyWords Plus: HALIDE PEROVSKITES; HIGH-PERFORMANCE; LEAD IODIDE; EFFICIENT; TRIHALIDE; CH3NH3PBI3; ABSORPTION; TRANSPORT; INTERPLAY; DYNAMICS |
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地址:
[Chen, Hsin-An; Chen, Chun-Wei] Natl Taiwan Univ, Dept Mat Sci & Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, 151 Yingzhuan Rd, New Taipei 25137, Taiwan. [Chen, Chun-Wei] Minist Sci & Technol, TCECM, Taipei, Taiwan. |
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通訊地址:
Chen, CW (通訊作者)， Natl Taiwan Univ, Dept Mat Sci & Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan. Chen, CW (通訊作者)， Minist Sci & Technol, TCECM, Taipei, Taiwan. |
| 電子郵件地址: chunwei@ntu.edu.tw |
| Affiliations: National Taiwan University; Tamkang University |
| 記錄 78，共 122 個 |
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| 作者: Tong, TH (Tong, Tinghao); Lee, MH (Lee, Ming-Hsien); Zhang, J (Zhang, Jun) |
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| 摘要: Perovskite-related compounds are of vital significance in the optical element and laser industry and other fields. Exploring the contributions of microscopic units that form the perovskite framework is one efficient way to design new materials with targeted performance. In this work, we acquired the linear and nonlinear optical properties and analyzed the superior functional units in determining optical anisotropy and second harmonic generation (SHG) of typical perovskite-related compounds from inorganic to organic, namely, BaTiO3, Sr2MgMoO6, CsPbI3, CH3NH3PbI3, ClOK3, and B6O10ClK3. The results indicate that distorted octahedral units are dominant in optical anisotropy for the vast majority of perovskite-related compounds. For instance, [TiO6], [Mo-6], [Pb(I)6], and [OK6] octahedral units are decisive birefringence origins to BaTiO3, Sr2MgMoO6, CsPbI3 and CH3NH3PbI3, and ClOK3, respectively, most of which contribute over 90%. When it comes to B6O10ClK3, it is A-site [B6O10] groups but not [ClK6] octahedral units that lead the optical anisotropy, as the A-site groups present stronger covalency than octahedral units. In addition, through SHG-density analysis, A-site [B6O10] groups are also dominant SHG origins, which means A-site ionic groups are possible linear and nonlinear optical origins in this case. |
| KeyWords Plus: 2ND-HARMONIC GENERATION RESPONSE; CRYSTAL-STRUCTURE; SOLAR-CELLS; THIN-FILMS; BIREFRINGENCE; UV; K3B6O10CL; SYMMETRY; DESIGN; CL |
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地址:
[Tong, Tinghao; Zhang, Jun] Xinjiang Univ, Sch Phys Sci & Technol, Phys & Chem Detecting Ctr, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, J (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Phys & Chem Detecting Ctr, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: zhangjunxju@163.com |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 79，共 122 個 |
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| 作者: Lu, XF (Lu, Xuefang); Wu, RL (Wu, Ronglan); Jing, Q (Jing, Qun); Chen, WQ (Chen, Wenqiang); Shi, YJ (Shi, Yunjing); Dong, XY (Dong, Xiaoyu); Lee, MH (Lee, Ming-Hsien); Chen, ZH (Chen, Zhaohui) |
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| 摘要: A new nonlinear optical (NLO) material, namely, BaNaP3O9 was synthesized by high temperature solution method using Pb0 as the flux. Crystal of BaNaP3O9 with the non-centrosymmetric P2(1)2(1)2(1) space group displays a novel topological three dimensional (3D) structure with tremendous [Ba4Na4O40] 16-membered ring (16-MR) composed by the BaO8, NaO6 polyhedra, which alternately connected each other by sharing two oxygen atoms. The phosphate compound has a short deep-ultraviolet (deep-UV) cut-off edge about 177 nm and shows a second harmonic generation (SHG) response (0.3 x KDP). Some related optical properties and electronic structures derived from first-principles calculations, were explored. (C) 2018 Elsevier B.V. All rights reserved. |
| 作者關鍵字: NLO compound; Deep-UV cutoff edge; [Ba4Na4O40] 16-membered ring |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; ALKALINE BERYLLIUM BORATE; BOND-VALENCE PARAMETERS; CRYSTAL; GENERATION; POLYPHOSPHATE; ENHANCEMENT |
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地址:
[Lu, Xuefang; Chen, Wenqiang; Chen, Zhaohui] Xinjiang Univ, Phys & Chem Detecting Ctr, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lu, Xuefang; Wu, Ronglan; Chen, Wenqiang; Chen, Zhaohui] Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Jing, Qun] Xinjiang Univ, Coll Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Shi, Yunjing; Dong, Xiaoyu] Xinjiang Inst Engn, Engn Dept Chem & Environm, 236 Nanchang Rd, Urumqi 830091, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH (通訊作者)， Xinjiang Univ, Phys & Chem Detecting Ctr, 666 Shengli Rd, Urumqi 830046, Peoples R China. Dong, XY (通訊作者)， Xinjiang Inst Engn, Engn Dept Chem & Environm, 236 Nanchang Rd, Urumqi 830091, Peoples R China. |
| 電子郵件地址: ddxxyy0001@163.com; chenzhaohui686@sina.cn |
| Affiliations: Xinjiang University; Xinjiang University; Xinjiang University; Xinjiang Institute of Engineering; Tamkang University |
| 記錄 80，共 122 個 |
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| 作者: Jian, X (Jian, Xian); Wang, H (Wang, Hui); Lee, MH (Lee, Ming-Hsien); Tian, W (Tian, Wei); Chen, GZ (Chen, Guo-Zhang); Chen, WQ (Chen, Wen-Qiao); Ji, WW (Ji, Wei-Wei); Xu, X (Xu, Xin); Yin, LJ (Yin, Liang-Jun) |
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| 摘要: Owing to high quantum efficiency, adjustable composition and antioxidation properties of oxynitride phosphors, extensive investigations have focused on their photoluminescence properties under low-energy light excitation (UV or blue light). However, the vacuum ultraviolet (VUV) luminescence properties of oxynitride phosphors are rarely researched. Present work studies the structure and VUV luminescence properties of an oxynitride phosphor: AlON: Eu, Mg, which is synthesized by solid-state reaction. Under 147 nm excitation, it was found that AlON: Eu, Mg phosphor shows a blue emission band centered at about 470 nm. The first principle calculation is used to analyze the origin of the VUV absorption. Compared with BaMgAl10O17: Eu2+ phosphor, AlON: Eu, Mg phosphor shows better thermal stability. |
| 作者關鍵字: AlON; VUV luminescence; first-principle calculation; thermal stability |
| KeyWords Plus: OPTICAL-PROPERTIES; WHITE LEDS; OXYNITRIDE; PHOTOLUMINESCENCE |
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地址:
[Jian, Xian; Wang, Hui; Tian, Wei; Chen, Wen-Qiao; Yin, Liang-Jun] Univ Elect Sci & Technol China, Sch Energy Sci & Engn, 2006 Xiyuan Rd, Chengdu 611731, Sichuan, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Chen, Guo-Zhang] Univ Sydney, Sch Phys, Sydney, NSW 2006, Australia. [Ji, Wei-Wei; Xu, Xin] Univ Sci & Technol China, Lab Mat Energy Convers, Dept Mat Sci & Engn, Hefei 230026, Anhui, Peoples R China. |
| 通訊地址: Yin, LJ (通訊作者)， Univ Elect Sci & Technol China, Sch Energy Sci & Engn, 2006 Xiyuan Rd, Chengdu 611731, Sichuan, Peoples R China. |
| 電子郵件地址: jianxian@uestc.edu.cn; 15520760583@163.com; mhslee@mail.tku.edu.tw; 15528127896@163.com; chengz910624@gmail.com; cwq_uestc@126.com; benjee@mail.ustc.edu.cn; xuxin@ustc.edu.cn; ylj@mail.ustc.edu.cn |
| Affiliations: University of Electronic Science & Technology of China; Tamkang University; University of Sydney; Chinese Academy of Sciences; University of Science & Technology of China, CAS |
| 記錄 81，共 122 個 |
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| 作者: Bashir, B (Bashir, Beenish); Zhang, BB (Zhang, Bingbing); Lee, MH (Lee, Ming-Hsien); Pan, SL (Pan, Shilie); Yang, ZH (Yang, Zhihua) |
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| 摘要: Replacing hydroxyl anions OH- by fluorine anions F- in borates can cause the blue shift of the UV cutoff edge and also exhibits apparent differences in nonlinear optical (NLO) properties. To clarify the intrinsic difference between OH- anions and F- anions, several typical borates with different types of cations (p-cations with lone-pair electrons, trivalent rare-earth, and alkaline earth metals) have been studied. The theoretical studies reveal that the blue shift in the band gap of borates with fluorine as compared to those with hydroxyl can be assumed to be the result of weaker interaction of the cationfluoride (La/Bi/BF) bonds compared to that of the cation-oxygen and hydroxyl bonds. NLO properties are found to have the order of BiB2O4F > BiB2O4(OH)> LaB2O4F approximate to LaB2O4(OH). The large difference can be attributed mainly to the stereochemical activity of the lone pair (SCALP) effect of the Bi cations and the special BO3F with strong anisotropy as compared to the BO4 group. The energy spanning of F-2p orbitals is more extended in BiB2O4F as compared to LaB2O4F, Sr3B6O11F2, and Ba3B6O11F2 due to the bonding of Bi/BF, which indicates F-2p orbitals have more chance to overlap with surrounding atoms and enhance the polarizability in all systems. Moreover, the degree of SCALP of the Bi cations is apparently activated by the introduction of the F- anions, which causes an obvious enhancement in NLO properties in bismuth borates with F-. These investigations will help us to classify the solid-state chemistry of F- and OH- anions in borate systems with different types of metal cations. |
| KeyWords Plus: NONLINEAR-OPTICAL PROPERTIES; POSTTRANSITION METAL-OXIDES; 2ND-HARMONIC GENERATION; POLAR MATERIAL; SHG RESPONSE; LONE-PAIRS; UV; REVISION; SILICON; DESIGN |
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地址:
[Bashir, Beenish; Zhang, Bingbing; Lee, Ming-Hsien; Pan, Shilie; Yang, Zhihua] Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. [Bashir, Beenish; Zhang, Bingbing; Lee, Ming-Hsien; Pan, Shilie; Yang, Zhihua] Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. [Bashir, Beenish; Zhang, Bingbing] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Pan, SL; Yang, ZH (通訊作者)， Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. Pan, SL; Yang, ZH (通訊作者)， Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. |
| 電子郵件地址: slpan@ms.xjb.ac.cn; zhyang@ms.xjb.ac.cn |
| Affiliations: Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Chinese Academy of Sciences; University of Chinese Academy of Sciences, CAS; Tamkang University |
| 記錄 82，共 122 個 |
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| 作者: Liu, BT (Liu, Bo-Tau); Liao, TH (Liao, Tai-Hsiang); Tseng, S (Tseng, Shiojenn); Lee, MH (Lee, Mei-Hua) |
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| 摘要: In this study, we reported the effect of the dielectric constants of the medium between quantum dots (QDs) and metal nanoparticles on the plasmon-enhanced fluorescence. The evaluation was conducted on (CdSe/ZnS)-(TiO2/SiO2)-(Au colloid) three-layer hybrid films prepared by the layer-by-layer coating. The CdSe/ZnS layer and the Au-nanoparticle layer were separated by a dielectric layer fabricated from tetraethyl orthosilicate and tetrabutyl orthotitanate. The dielectric constant of the dielectric layer was adjusted by varying the ratio of tetraethyl orthosilicate to tetrabutyl orthotitanate. We found that the optimal excitation wavelength for CdSe/ZnS QDs came with the localized surface plasmon resonance wavelength of Au colloids and could be controllable by virtue of adjusting the dielectric constant of the dielectric layer. Experimental results showed that both the optimal distance and the PL enhancement reduced with the increase of the dielectric constant. The decrease of the enhancement factor may arise from the increase of the rate of the resonant energy transfer from photo-excited CdSe/ZnS QDs to Au colloids. (C) 2013 Elsevier B.V. All rights reserved. |
| 作者關鍵字: CdSe/ZnS; Quantum dot; Au colloid; Photoluminescence; Localized surface plasmon resonance |
| KeyWords Plus: CDSE NANOCRYSTALS; SURFACE-PLASMONS; DOTS; EMISSION; NANOPARTICLES; FLUORESCENCE; EFFICIENCY; MONOLAYERS |
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地址:
[Liu, Bo-Tau; Liao, Tai-Hsiang] Natl Yunlin Univ Sci & Technol, Dept Chem & Mat Engn, Yunlin 64002, Taiwan. [Tseng, Shiojenn] Tamkang Univ, Dept Math, New Taipei City 25137, Taiwan. [Lee, Mei-Hua] I Shou Univ, Dept Mat Sci & Engn, Kaohsiung 84001, Taiwan. |
| 通訊地址: Liu, BT (通訊作者)， Yunlin Univ Sci & Technol, Dept Chem & Mat Engn, 123 Univ Rd,Sec 3, Touliu 64002, Yunlin, Taiwan. |
| 電子郵件地址: liubo@yuntech.edu.tw |
| Affiliations: National Yunlin University Science & Technology; Tamkang University; I Shou University |
| 記錄 83，共 122 個 |
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| 作者: Luo, YP (Luo Yu-Pin); Tien, LG (Tien Li-Gan); Tsai, CH (Tsai Chuen-Horng); Lee, MH (Lee Ming-Hsien); Li, FY (Li Feng-Yin) |
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| 摘要: Ab initio calculations demonstrated that the energy gap modulation of a chiral carbon nanotube with mono-vacancy defect can be achieved by applying a transverse electric field. The bandstructure of this defective carbon nanotube varying due to the external electric field is distinctly different from those of the perfect nanotube and defective zigzag nanotube. This variation in bandstructure strongly depends on not only the chirality of the nanotube and also the applied direction of the transverse electric field. A mechanism is proposed to explain the response of the local energy gap between the valence band maximum state and the local gap state under external electric field. Several potential applications of these phenomena are discussed. |
| 作者關鍵字: chiral carbon nanotube; mono-vacancy defect; energy gap; external electric field |
| KeyWords Plus: EXCHANGE |
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地址:
[Li Feng-Yin] Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. [Luo Yu-Pin] Natl Formosa Univ, Dept Elect Engn, Yunlin Cty 632, Taiwan. [Tien Li-Gan; Tsai Chuen-Horng] Natl Tsing Hua Univ, Dept Engn & Syst Sci, Hsinchu 300, Taiwan. [Lee Ming-Hsien] Tamkang Univ, Dept Phys, Tamsui 251, Taipei County, Taiwan. |
| 通訊地址: Li, FY (通訊作者)， Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. |
| 電子郵件地址: feng64@nchu.edu.tw |
| Affiliations: National Chung Hsing University; National Formosa University; National Tsing Hua University; Tamkang University |
| 記錄 84，共 122 個 |
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| 作者: Gao, L (Gao, Le); Lee, MH (Lee, Ming-Hsien); Zhang, J (Zhang, Jun) |
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| 摘要: Screening a good-performance infrared (IR) nonlinear optical (NLO) material with a large band gap, appropriate second harmonic generation (SHG) response and moderate birefringence has inspired the study of A(8)BS(6) (A = Cu, and Ag; B = Si, Ge, and Sn). The A(8)BS(6) series exhibits apparently hierarchical changes in the optical properties with ion-substitution under the same symmetry. In this paper, by the first-principles method and SHG-density method, the electronic structure, the optical properties and the contribution of respective ions and ion groups have been investigated. This reveals that the substitution from Ag to Cu with isostructural compounds induces the apparent enhancement of the SHG responses, which is mainly attributed to the different intensity of dp hybridization between the A cation and S. In addition, tetrahedra formed by B-site cations contribute little to the SHG, mainly because they offset each other. For the tiny changes in band gaps, it is found that the synergetic effect of B-site ion size, compound volume size and dp hybridization of A-S plays an important role. This study provides a feasible way to design and synthesize good-performance IR NLO materials. |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; M-IV; CRYSTAL; PERFORMANCES; CHEMISTRY |
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地址:
[Gao, Le; Zhang, Jun] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Xinjiang, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, J (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Xinjiang, Peoples R China. |
| 電子郵件地址: zhangjunxju@163.com |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 85，共 122 個 |
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| 作者: Lin, ZS (Lin, Z. S.); Bai, L (Bai, Lei); Liu, LJ (Liu, Lijuan); Lee, MH (Lee, M. H.); Xu, J (Xu, J.); Wang, XY (Wang, Xiaoyang); Chen, CT (Chen, C. T.) |
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| 摘要: Twist boundaries in the deep-UV nonlinear optical crystal KBe(2)BO(3)F(2) (KBBF) are studied through first-principles calculations. It was found that the optical qualities and the capability for second-harmonic generation (SHG) in KBBF obtained from the different single-crystal growth methods are very different. These properties are associated with the presence of defects. Our studies demonstrate that the (0001) twist boundaries in KBBF are easily formed due to the quite weak interaction between the in-plane layers. These grain boundaries have very small influences on the modifications of the UV optical absorption edge and the refractive indices in KBBF. However, the SHG conversion efficiency in KBBF can be significantly deteriorated as the (0001) twist boundaries occur, so it is necessary to eliminate these twist boundaries during the single-crystal growth processes. Our theoretical results are consistent with experimental observations. (C) 2011 American Institute of Physics. [doi:10.1063/1.3569836] |
| KeyWords Plus: GROWTH |
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地址:
[Lin, Z. S.; Bai, Lei; Liu, Lijuan; Wang, Xiaoyang; Chen, C. T.] Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Funct Crystals & Laser Technol, Beijing Ctr Crystal R&D, Beijing 100190, Peoples R China. [Lee, M. H.] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. [Xu, J.] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China. |
| 通訊地址: Lin, ZS (通訊作者)， Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Funct Crystals & Laser Technol, Beijing Ctr Crystal R&D, POB 2711, Beijing 100190, Peoples R China. |
| 電子郵件地址: zslin@mail.ipc.ac.cn |
| Affiliations: Chinese Academy of Sciences; Technical Institute of Physics & Chemistry, CAS; Tamkang University; Renmin University of China |
| 記錄 86，共 122 個 |
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| 作者: Yang, SH (Yang, Su-Hua); Lee, HY (Lee, Hwa-Yu); Tseng, PC (Tseng, Po-Chang); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Eu2+-doped phosphors Sr2MgSi2O7: xEu(2+) (x = 1-5 mol%) with blue color are synthesized by the coprecipitation method. The X-ray diffraction patterns of these phosphors indicate a tetragonal crystal structure. The emission peak centered at 486 nm is attributed to the 4 F-7 -> 4F(6)5D(1) transitions of Eu2+ ions with CIE co- ordinates of (x = 0.176, y = 0.637). We use Sr2MgSi2O7: 4 mol% Eu2+ phosphors to find latent fingerprints (LFPs) with visible patterns on different surfaces under 337 nm UV light. The results indicate that this phosphor may possess the potential to be used for LFP recognition. Three calculated models mimicking the crystal host, Eu2+ ion-doped phosphor, and Eu2+ ion-doped phosphor with oxygen vacancy are built using CASTEP software to perform density functional theory (DFT) calculations. The geometry optimization results of the Eu2+ doping ion reveal that a coordinate covalent bond is formed by the Eu2+ doping ion with its neighboring oxygen atoms. The oxygen vacancy V-O causes obvious changes in the electron orbitals of Si and O atoms as well as the 5d empty orbital of Eu2+ ions. |
| 作者關鍵字: Sr2MgSi2O7:Eu2+; Blue phosphor; Density functional theory (DFT); CASTEP; Latent fingerprint (LFP) |
| KeyWords Plus: LONG-AFTERGLOW PROPERTIES; LIGHT-EMITTING-DIODES; LATENT FINGERPRINT; LUMINESCENCE PROPERTIES; OPTICAL-PROPERTIES; DY3+; PHOTOLUMINESCENCE; STATE; MN2+; ENHANCEMENT |
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地址:
[Yang, Su-Hua; Lee, Hwa-Yu; Tseng, Po-Chang] Natl Kaohsiung Univ Sci & Technol, Dept Elect Engn, 415 Jiangong Rd, Kaohsiung 80778, Taiwan. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Yang, SH; Lee, HY (通訊作者)， Natl Kaohsiung Univ Sci & Technol, Dept Elect Engn, 415 Jiangong Rd, Kaohsiung 80778, Taiwan. |
| 電子郵件地址: shya@nkust.edu.tw; lettie0602@gmail.com |
| Affiliations: National Kaohsiung University of Science & Technology; Tamkang University |
| 記錄 87，共 122 個 |
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| 作者: Shi, XR (Shi, Xuerui); Jing, Q (Jing, Qun); Chen, ZH (Chen, Zhaohui); Lee, MH (Lee, Ming-Hsien); Duan, HM (Duan, Haiming); Ding, HQ (Ding, Hanqin) |
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| 摘要: The 6s(2) lone-pair electrons (Pb2+, Bi3+) and 5s(2) lone-pair electrons (Sn2+, Sb3+) show different responses to birefringence than they do to second harmonic generation (SHG). In the current work, different mechanisms of birefringence and SHG responses induced by Pb2+/Sn2+ cations were investigated using the first-principles method on AB(2)O(3)F(2) (A=Ba, Sn, Pb). The obtained birefringence and SHG coefficients were in good agreement with the experimental values. The anisotropic lone-pair electron distribution was found at the states near the Fermi level containing cation sp-oxygen p states. Our analyses showed the birefringences of the AB(2)O(3)F(2) (A=Ba, Sn, Pb) compounds to be directly affected by the anisotropic lone-pair electron distribution, however, the SHG responses of these three compounds have a more complicated relationship with the hybrid cation-oxygen states. The expanded hybrid cation-oxygen states including the lone-pair states were concluded to endow the PbB2O3F2 compound with a stronger SHG response than those displayed by the other compounds. |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; BORATE; CRYSTAL; SEMICONDUCTORS; PEROVSKITE; CHLORIDE |
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地址:
[Shi, Xuerui; Jing, Qun; Chen, Zhaohui; Duan, Haiming; Ding, Hanqin] Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Shi, Xuerui; Jing, Qun; Chen, Zhaohui; Duan, Haiming; Ding, Hanqin] Xinjiang Univ, Sch Chem Engn & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Jing, Q; Ding, HQ (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. Jing, Q; Ding, HQ (通訊作者)， Xinjiang Univ, Sch Chem Engn & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: qunjing@xju.edu.cn; dinghq@xju.edu.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University |
| 記錄 88，共 122 個 |
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| 作者: He, GJ (He, Guijie); Rozahun, I (Rozahun, Ilmira); Li, Z (Li, Zhi); Zhang, J (Zhang, Jun); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: The II-IV-V-2 type nonlinear optical (NLO) materials with chalcopyrite structures have wide applications in infrared (IR) frequency conversion, optical parametric oscillation, and terahertz wave producing, which can be as references to explore IR NLO systems. The template effect, mainly the size effect of five II-IV-V-2 type compounds (ZnGeP2, ZnSiP2, ZnSnP2, CdGeP2 and CdGeAs2) on the optical properties is analyzed in terms of microscopic structures and electronic structures. The mechanism for significant differences in the second harmonic generation (SHG) intensities from 2.8 to 15 x AgGaS2 (the IR benchmark) is clarified via the density functional theory, the real space atom-cutting method and SHG-weight density analysis. It is found that the size effect of ions in this family of crystals is mainly responsible for the decreases of band gaps, then leads to the enhancement of SHG intensities. Moreover, the real space atom-cutting calculations show that the [SiP4], [GeP4], [SnP4] and [GeAs4] dominate the contributions to SHG response, which are identified as the superior functional units and are conducive to enhancing the SHG effects. Therefore, one can select those NLO superior functional units that enlarge the cell size and SHG responses to obtain new IR NLO materials. |
| 作者關鍵字: ZnGeP2; Electronic structure; Band gap; SHG response |
| KeyWords Plus: ELECTRONIC-STRUCTURE; METAL CHALCOGENIDES; SEMICONDUCTORS; ZNGEP2; BIREFRINGENCE; MECHANISM; ZNSIP2; LASER |
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[He, Guijie; Rozahun, Ilmira; Zhang, Jun] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China. [Li, Zhi] Hefei Univ Technol, Sch Mat Sci & Technol, Hefei 230009, Anhui, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Lee, MH (通訊作者)， Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 電子郵件地址: mhslee@mail.tku.edu.tw |
| Affiliations: Xinjiang University; Hefei University of Technology; Tamkang University |
| 記錄 89，共 122 個 |
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| 作者: Tamura, T (Tamura, Tomoyuki); Ishibashi, S (Ishibashi, Shoji); Tanaka, S (Tanaka, Shingo); Kohyama, M (Kohyama, Masanori); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: We have carried out a "band-resolved" analysis of the optical absorption spectra of pure and fluorine-doped SiO2 glass by using the first-principles method, where dominant orbitals involved in the absorption spectra can be analyzed. We found that heavily strained bonds in three-membered ring structures affect the fundamental absorption edge and that the heavy strain is released by opening a ring structure with fluorine doping. (C) 2008 Elsevier B.V. All rights reserved. |
| 作者關鍵字: First-principles; Band-resolved analysis; Optics; SiO2 glass; Strained bonds; Fluorine doping |
| KeyWords Plus: PROJECTOR AUGMENTED-WAVE; EFFICIENT PSEUDOPOTENTIALS; DEFECT FORMATION; RAMAN |
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地址:
[Tamura, Tomoyuki; Ishibashi, Shoji] Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan. [Tanaka, Shingo; Kohyama, Masanori] Natl Inst Adv Ind Sci & Technol, Mat Sci Res Grp, Res Inst Ubiquitous Energy Devices UBIQEN, Osaka 5638577, Japan. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
| 通訊地址: Tamura, T (通訊作者)， Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan. |
| 電子郵件地址: to-tamura@aist.go.jp |
| Affiliations: National Institute of Advanced Industrial Science & Technology (AIST); National Institute of Advanced Industrial Science & Technology (AIST); Tamkang University |
| 記錄 90，共 122 個 |
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| 作者: Wang, YF (Wang, Yi-fei); Wang, YF (Wang, Yi-fei); Gao, JK (Gao, Jing-kun); Lee, MH (Lee, Ming-Hsien); He, W (He, Wei); Xu, X (Xu, Xin); Hao, LY (Hao, Lu-yuan); Chen, JH (Chen, Jun-hua) |
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| 摘要: Using density functional theory, we studied band structure, density of states, optical properties and Mulliken population of the pure and SiN doped BaMgAl10O17:Eu2+ (BAM:Eu2+) phosphors. Calculation results showed that the bands of BAM:Eu2+ were of low band energy dispersion, indicating large joint density of states, hence high performance of optical absorption and luminescence. BAM:Eu2+ showed stronger absorption intensity while Eu2+ occupied the BR sites instead of the mO sites. The concentration of Eu2+ at BR sites increased while that at mO sites decreased after Si-N doping. The influence of the variation f Eu2+ distribution on the spectra was stronger than the influence of the decrease of Eu2+ PDOS when SiN concentration was lower than 0.25, therefore the absorption and luminescence intensity of BAM:Eu2+ were enhanced. Mulliken population of Si-N bond was higher than Al-O bond, while that of Eu-N bond was higher than Eu-O bond as well, indicating that Si-N bonds and Eu-N bonds possessed higher covalence than Al-O bonds and Eu-N bonds respectively. The existence of Si-N bonds and Eu-N bonds enhanced the local covalence of Eu2+, hence the optical stability of BAM:Eu2+. |
| KeyWords Plus: DEGRADATION MECHANISM; THERMAL-STABILITY; EU2+; PSEUDOPOTENTIALS; EMISSION; EARTH; WAVE |
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地址:
[Wang, Yi-fei; Wang, Yi-fei; Gao, Jing-kun; He, Wei; Xu, Xin; Hao, Lu-yuan; Chen, Jun-hua] Univ Sci & Technol China, Dept Mat Sci & Engn, Hefei 230026, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Chen, JH (通訊作者)， Univ Sci & Technol China, Dept Mat Sci & Engn, Hefei 230026, Peoples R China. |
| 電子郵件地址: cjh@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Tamkang University |
| 記錄 91，共 122 個 |
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| 作者: Qi, L (Qi, Lu); Chen, ZH (Chen, Zhaohui); Li, L (Li, Lu); Jing, Q (Jing, Qun); Li, N (Li, Na); Jiang, ZQ (Jiang, Zhongqi); Dong, XY (Dong, Xiaoyu); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: Two homologous new mixed-metal phosphates K2PbBi2(PO4)(2)(P2O7) (I) and Rb2CdBi2(PO4)(2)(P2O7) (II) were successfully synthesized in A(2)BBi(2)(PO4)(2)(P2O7) (A = K, Rb, B = Pb, Cd) system through the traditional high-temperature solid-phase method. The single crystal structures of the two compounds are shown to be the unique three-dimensional (3D) framework composed of different types of layers, but not isomorphic. We compared series compounds A(2)PbBi(2)(PO4)(2)(P2O7) (A = K, Rb, Cs), which are isomorphic and crystallize in the same space groupPnma. It is noteworthy that they are distinct different in degree of structural disorder, which is tuned by A-site cations. The effect of A-site cations is recognized by analyzing the disorder degree in three related structures and other available 182 mixed-metal phosphates. To the best of our knowledge, such structural analysis is rarely reported in inorganic phosphates and the cation modulation strategy can be used to guide structural disorder according to the difference-value (D-value) of cation radii. Furthermore, the syntheses, thermal analysis, relevant spectroscopic measurements and theoretical calculations forIandIIcompounds were also discussed. |
| 作者關鍵字: Mixed-metal phosphates; A-site cations; Difference-value; Theoretical calculations |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; 2ND-HARMONIC GENERATION; CRYSTAL-STRUCTURE; PHOSPHATE; BATTERIES; DISORDER; DEFECTS; METAL |
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地址:
[Qi, Lu; Chen, Zhaohui; Li, Lu; Jing, Qun; Li, Na; Jiang, Zhongqi] Xinjiang Univ, Sch Chem Engn & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Qi, Lu; Chen, Zhaohui; Li, Lu; Jing, Qun; Li, Na; Jiang, Zhongqi] Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Dong, Xiaoyu] Xinjiang Inst Engn, Engn Dept Chem & Environm, 236 Nanchang Rd, Urumqi 830091, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH; Jing, Q (通訊作者)， Xinjiang Univ, Sch Chem Engn & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. Chen, ZH; Jing, Q (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. Dong, XY (通訊作者)， Xinjiang Inst Engn, Engn Dept Chem & Environm, 236 Nanchang Rd, Urumqi 830091, Peoples R China. |
| 電子郵件地址: chenzhaohui686@sina.cn; qunjing@xju.edu.cn; ddxxyy0001@163.com |
| Affiliations: Xinjiang University; Xinjiang University; Xinjiang Institute of Engineering; Tamkang University |
| 記錄 92，共 122 個 |
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| 作者: Wei, P (Wei, Ping); Chen, WQ (Chen, Wenqiang); Jing, Q (Jing, Qun); Lee, MH (Lee, Ming-Hsien); Chen, ZH (Chen, Zhaohui) |
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| 摘要: Phosphates with rich structural diversities and novel physicochemical properties can be regarded as the indispensible sources of optical functional materials. Therefore, the extensive research has been performed to search the suitable nonlinear optical (NLO) materials and unveil the relationship among the crystal structures, properties and functions of phosphates system. Herein, two pyrophosphates, namely, Na4P2O7 and beta-Ca2P2O7 have been obtained and characterized. Results show that the two title compounds can achieve the coexistence of deep-ultraviolet (UV) cutoff edges (<190 nm) and observable second harmonic generation (SHG) effects (0.2 x and 0.5 x KH2PO4 (KDP)). Besides, the positive roles of alkaline and alkaline earth metals with larger radii or higher ratios of M/P2O7 on SHG effects of pyrophosphates can be concluded. Theoretical analysis reveals that their NLO effects mainly originate from O-2p and P-2p orbitals near to the Fermi level. In addition, their thermal properties, infrared spectra and elemental analysis were also discussed. (C) 2020 Published by Elsevier B.V. |
| 作者關鍵字: Pyrophosphates; P2O7 configurations; Second harmonic generation; Optical properties |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; CRYSTAL-STRUCTURE; PHOSPHATES; ENHANCEMENT; DESIGN |
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地址:
[Wei, Ping; Chen, Wenqiang; Jing, Qun; Chen, Zhaohui] Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Wei, Ping; Chen, Wenqiang; Jing, Qun; Chen, Zhaohui] Xinjiang Univ, Coll Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH (通訊作者)， Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. Chen, ZH (通訊作者)， Xinjiang Univ, Coll Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. Lee, MH (通訊作者)， Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 電子郵件地址: mhslee@mail.tku.edu.tw; chenzhaohui686@sina.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University |
| 記錄 93，共 122 個 |
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| 作者: Cheng, SC (Cheng, Shichao); Zhang, XY (Zhang, Xueyan); Lee, MH (Lee, Ming-Hsien); Zhang, J (Zhang, Jun) |
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| 摘要: Factors controlling the nonlinear optical (NLO) responses of infrared materials remain unclear due to the complex systems spanning the whole main group elements and also transition elements. The microscopic mechanism of cation-affected optical properties is consequently necessary to the mid-infrared region. In this research work, the covalence, electronic structure and mechanism of nonlinear optical (NLO) responded for a typical IR system, In-containing chalcogenides with the formula MInS2 (M = Ag, Li), are systemically investigated. It reveals that the orbitals hybridization, size effect and the cation electronegativity induce the changes of band gaps. Via tailoring the A-site cations, the microscopic factors affecting the optical band gap are analyzed. In addition to the effect of anionic groups on optical properties, we have found that the contributions of the A-site cations are not negligible. Furthermore, the electronic structures of sulfur in the compounds are susceptible to the type of cations, and consequently affect the NLO properties. (C) 2019 Elsevier B.V. All rights reserved. |
| 作者關鍵字: Density functional theory; Electronic structure; Nonlinear optical properties; Influence of cations |
| KeyWords Plus: 2ND-HARMONIC GENERATION; NLO CRYSTALS; BAND-GAP; LIMX2 M; AGINS2; SE; MECHANISM; DESIGN; PHASE; SUSCEPTIBILITIES |
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地址:
[Cheng, Shichao; Zhang, Xueyan; Zhang, Jun] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Xinjiang, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, J (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Xinjiang, Peoples R China. |
| 電子郵件地址: zhangjunxju@163.com |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 94，共 122 個 |
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| 作者: Cui, WY (Cui, Weiyong); Zhang, YB (Zhang, Yibing); Chen, JH (Chen, Jianhua); Zhao, CH (Zhao, Cuihua); Li, YQ (Li, Yuqiong); Chen, Y (Chen, Ye); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: First-principle calculations were used to investigate the surface structure and electronic properties of sulfide (pyrite, galena, and sphalerite) and oxide minerals (hematite, cerussite, and smithsonite). Surface relaxation and Femi energy, as well as projected DOS, are considered. Results show that the surface atoms of the sulfide minerals are more susceptible and more easily affected by the fracture bonds. The sulfide surfaces possess higher chemical potential than the corresponding oxide surfaces, and are more likely to be electron donors in reactions. The S 3p states are the mainly contributing states in the sulfide surface, while that in the oxide surface are O 2p states. The bonds of the sulfide surface have more covalent features and that of the oxide surface are ionic interactions. The O-M (M represents Fe, Pb or Zn) bonds are more stable, as the DOS of the oxide surfaces distribute in the lower energy range. |
| 作者關鍵字: sulfide minerals; oxide minerals; surface electronic properties; density functional theory (DFT) |
| KeyWords Plus: ADSORPTION; FLOTATION; SPHALERITE; PYRITE; XPS; RELAXATION; CERUSSITE; XANTHATE; SULFUR; DFT |
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地址:
[Cui, Weiyong; Chen, Jianhua] Guangxi Univ, Coll Chem & Chem Engn, Nanning 530004, Peoples R China. [Zhang, Yibing] Guizhou Daliang Zinc Ind Co Ltd, Duyun 558000, Peoples R China. [Chen, Jianhua; Zhao, Cuihua; Li, Yuqiong; Chen, Ye] Guangxi Univ, Sch Resources Environm & Mat, Nanning 530004, Peoples R China. [Chen, Jianhua; Li, Yuqiong; Chen, Ye] Guangxi Univ, Guangxi Key Lab Proc Nonferrous Met & Featured Ma, Nanning 530004, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Peoples R China. |
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通訊地址:
Chen, JH (通訊作者)， Guangxi Univ, Coll Chem & Chem Engn, Nanning 530004, Peoples R China. Chen, JH (通訊作者)， Guangxi Univ, Sch Resources Environm & Mat, Nanning 530004, Peoples R China. Chen, JH (通訊作者)， Guangxi Univ, Guangxi Key Lab Proc Nonferrous Met & Featured Ma, Nanning 530004, Peoples R China. |
| 電子郵件地址: wei_yung@163.com; zybflad@163.com; jhchen@gxu.edu.cn; xiaocui2000110@163.com; lyq198205@163.com; fby18@126.com; mhslee@mail.tku.edu.tw |
| Affiliations: Guangxi University; Guangxi University; Guangxi University |
| 記錄 95，共 122 個 |
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| 作者: Sun, YZ (Sun, Yanzhou); Li, Z (Li, Zhi); Lee, MH (Lee, Ming-Hsien); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie); Sadeh, B (Sadeh, Beysen) |
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| 摘要: In order to explore new nonlinear optical (NLO) crystals with superior performance, it is greatly desirable to understand the intrinsic relationship between the microscopic structural features and macroscopic optical properties of crystals. In this paper, the electronic structures and optical properties of Mg3B7O13Cl (MBOC), which contains B7O13 functional building blocks, were investigated to understand the structure-optical property relationship by first-principles calculation. Our calculated results show that the large band gap and the moderate second-harmonic generation (SHG) coefficient of MBOC (8.43 eV and d(32) = 0.41 pm/V) are comparable to those of KBe2BO3F2 (8.64 eV and d(11) = 0.46 pm/V). The origin of the large band gap and the moderate SHG response of MBOC were explained by combining electronic structure analysis and the SHG density method. |
| KeyWords Plus: 2ND-HARMONIC GENERATION; ORTHORHOMBIC BORACITE; UV; STRATEGY; LIGHT |
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[Sun, Yanzhou; Sadeh, Beysen] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China. [Li, Zhi; Lee, Ming-Hsien; Yang, Zhihua; Pan, Shilie] Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Sadeh, B (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China. Lee, MH (通訊作者)， Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China. Lee, MH (通訊作者)， Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn |
| Affiliations: Xinjiang University; Chinese Academy of Sciences; Xinjiang Technical Institute of Physics & Chemistry, CAS; Tamkang University |
| 記錄 96，共 122 個 |
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| 作者: Luo, YP (Luo Yu-Pin); Tien, LG (Tien Li-Gan); Tsai, CH (Tsai Chuen-Horng); Lee, MH (Lee Ming-Hsien); Li, FY (Li Feng-Yin) |
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| 摘要: The relationship between the electric properties and the vacancy density in single-walled carbon nanotubes has been investigated from first principles as well as the dependence of the influencing range of a vacancy in the nanotube on the nanotube chirality. Compared with the long-range interaction of the vacancies in a single-walled carbon nanotube with non-zero chiral angle, a much shorter interaction was found between vacancies in a zigzag single-walled carbon nanotube. In this study, we investigated the bandstructure fluctuations caused by the nanotube strain, which depends on both the vacancy density and the tube chirality. These theoretical results provide new insight to understand the relationship between the local deformation of a defective single-walled carbon nanotube and its measurable electronic properties. |
| 作者關鍵字: chiral carbon nanotube; mono-vacancy defect; energy gap |
| KeyWords Plus: TOTAL-ENERGY CALCULATIONS; EXCHANGE |
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[Li Feng-Yin] Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. [Lee Ming-Hsien] Tamkang Univ, Dept Phys, Tamsui 251, Taipei County, Taiwan. [Tien Li-Gan; Tsai Chuen-Horng] Natl Tsing Hua Univ, Dept Engn & Syst Sci, Hsinchu 300, Taiwan. [Luo Yu-Pin] Natl Formosa Univ, Dept Elect Engn, Younlin Cty 632, Taiwan. |
| 通訊地址: Li, FY (通訊作者)， Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. |
| 電子郵件地址: feng64@nchu.edu.tw |
| Affiliations: National Chung Hsing University; Tamkang University; National Tsing Hua University; National Formosa University |
| 記錄 97，共 122 個 |
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| 作者: Li, Z (Li, Zhan); Ji, WW (Ji, Wei-Wei); Hao, LY (Hao, Lu-Yuan); Yin, LJ (Yin, Liang-Jun); Xu, X (Xu, Xin); Agathopoulos, S (Agathopoulos, Simeon); Lee, MH (Lee, Ming-Hsien) |
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| 摘要: The Eu2+-doped G-La2Si2O7 phosphor was successfully prepared through the high-temperature solid state reaction method with the aid of AlF3 flux. The results of Eu L-3-edge XANES characterization showed that only Eu3+ can be detected in as-received G-La2Si2O7 phosphor and that Al2O3 addition leads to a partial reduction of Eu3+ to Eu2+, while complete reduction occurs with AlF3 addition. The obtained Eu2+-doped G-La2Si2O7 phosphor exhibited typical Eu2+ blue-green emission under the near-UV light excitation. The analysis of Fourier transform infrared spectroscopy (FT-IR) and Al-27 nuclear magnetic resonance (NMR) results suggests that Al occupies the Si sites and F occupies the O sites. The positive influence of Al-F doping is related to the structure of the produced phosphors, which was analyzed with the aid of first-principles density functional calculations. The results of the theoretical calculations are a good match to the experimental findings. (C) 2020 Elsevier B.V. All rights reserved. |
| 作者關鍵字: Phosphor; G-La2Si2O7:Eu2+; Photoluminescence; AlF3 doping |
| KeyWords Plus: SOLID-SOLUTION PHOSPHORS; LUMINESCENCE PROPERTIES; CATION SUBSTITUTION; CRYSTAL-STRUCTURE; AL-27 NMR; PHOTOLUMINESCENCE; EMISSION; EU2+; FTIR; DEFECTS |
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[Li, Zhan; Ji, Wei-Wei; Hao, Lu-Yuan; Xu, Xin] Univ Sci & Technol China, Dept Mat Sci & Engn, Lab Mat Energy Convers, Hefei 230026, Peoples R China. [Yin, Liang-Jun] Univ Elect Sci & Technol China, Sch Mat & Energy, 2006 Xiyuan Rd, Chengdu, Peoples R China. [Agathopoulos, Simeon] Univ Ioannina, Dept Mat Sci & Engn, GR-45110 Ioannina, Greece. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Xu, X (通訊作者)， Univ Sci & Technol China, Dept Mat Sci & Engn, Lab Mat Energy Convers, Hefei 230026, Peoples R China. |
| 電子郵件地址: xuxin@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; University of Electronic Science & Technology of China; University of Ioannina; Tamkang University |
| 記錄 98，共 122 個 |
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| 作者: Jin, PY (Jin, Pengyun); Shi, XR (Shi, Xuerui); Cui, XH (Cui, Xiuhua); Jiang, Y (Jiang, Yi); Jing, Q (Jing, Qun); Lee, MH (Lee, Ming-Hsien); Long, MQ (Long, Mengqiu); Cao, HB (Cao, Haibin); Ding, HQ (Ding, Hanqin) |
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| 摘要: Phosphates possess a relatively large UV/DUV cutoff edge, but these compounds usually have very small birefringence. Recently the Te2P2O9 crystal was synthesized and its birefringence was reported to be as large as 0.106 at 1013.98 nm. Herein, we investigated the electronic structure and optical properties of Te2P2O9 using the first-principles method. The obtained results are in good agreement with the experimental values. The Born effective charges and SHG density of Te2P2O9 show that the contribution to the birefringence and SHG response mainly originates from the TeO5 group. The electronic structures and optical response of Ba2TeO(PO4)(2) and Te3O3(PO4)(2) were also investigated for comparison. The results show that these two tellurium phosphates also possess a large birefringence similar to Te2P2O9. Also, the birefringence originates from the TeOx polyhedrons, which was confirmed by the real-space atom-cutting results and distortion indices. |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; LONE-PAIR; 2ND-HARMONIC GENERATION; CRYSTAL; POLARIZATION; BETA-BAB2O4; RADIATION; CSLIB6O10; CSB3O5; FAMILY |
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[Jin, Pengyun; Shi, Xuerui; Cui, Xiuhua; Jiang, Yi; Jing, Qun; Long, Mengqiu; Ding, Hanqin] Xinjiang Univ, Sch Phys Sci & Technol, Inst Low Dimens Quantum Mat & Devices, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Long, Mengqiu] Cent S Univ, Hunan Key Lab Super Microstruct & Ultrafast Proc, Changsha 410083, Peoples R China. [Cao, Haibin] Shihezi Univ, Coll Sci, Dept Phys, Shihezi 832000, Peoples R China. |
| 通訊地址: Cui, XH; Ding, HQ (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Inst Low Dimens Quantum Mat & Devices, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: xjcxh0991@xju.edu.cn; dinghq@xju.edu.cn |
| Affiliations: Xinjiang University; Tamkang University; Central South University; Shihezi University |
| 記錄 99，共 122 個 |
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| 作者: Yalikun, A (Yalikun, Alimujiang); Lee, MH (Lee, Ming-Hsien); Mamat, M (Mamat, Mamatrishat) |
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| 摘要: The chalcopyrite structure is a rich source for the exploration of new IR materials. However, not all of the compounds with a chalcopyrite-type structure exhibit satisfactory optical properties, which may originate from their different microstructure features. In this work, we selected four classical chalcopyrite materials, A(I)GaS(2) (A(I) = Ag, Cu) with normal structures and A(II)Ga(2)S(4) (A(II) = Zn, Hg) with defect structures, to study their electronic structures, optical properties including the contribution of ions and ion groups to their band gaps, SHG responses and birefringences by the first-principles method. The results uncover that the different band gaps are mainly caused by the d orbitals of A* (A* = A(I), A(II))-site atoms and dp hybridizations between the A*-site and S atoms. In addition, the more powerful covalent bonds of A(II)-S and Ga-S in the A(II)Ga(2)S(4) lead to the larger SHG responses of ZnGa2S4 and HgGa2S4. For the birefringences, the sizes of the A*-site atoms make sense, namely larger size will lead to higher distortion of tetrahedra, then result in large birefringences. All the above analyses conclude that the A*-site atoms in the chalcopyrite structures play a modulation role in determining the optical properties. |
| KeyWords Plus: NONLINEAR-OPTICAL PROPERTIES; SHG ENHANCEMENT; METAL SULFIDES; AB-INITIO; CRYSTALS |
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[Yalikun, Alimujiang; Mamat, Mamatrishat] Xinjiang Univ, Sch Phys & Technol, Urumqi 830046, Xinjiang, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Mamat, M (通訊作者)， Xinjiang Univ, Sch Phys & Technol, Urumqi 830046, Xinjiang, Peoples R China. |
| 電子郵件地址: mmtrxt@xju.edu.cn |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 100，共 122 個 |
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| 作者: Li, LP (Li, Linping); Yang, ZH (Yang, Zhihua); Lei, BH (Lei, Bing-Hua); Kong, QR (Kong, Qingrong); Lee, MH (Lee, Ming-Hsein); Zhang, BB (Zhang, Bingbing); Pan, SL (Pan, Shilie); Zhang, J (Zhang, Jun) |
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| 摘要: As potential candidates for deep-UV nonlinear optical (NLO) crystals, borosilicates and borogermanates, which contain NLO-active groups such as B-O, Si-O and Ge-O, have fascinated many scientists. The crystal structures, electronic structures and optical properties of seven borates in different B/R (R = Si, Ge) ratios have been studied using DFT methods. Through the SHG-density, we find that besides the recognized contribution of the n-conjugation configuration of BO3 to second harmonic generation (SHG), the tetrahedra have a non-negligible influence. This is because the non-bonding p orbitals of the bridging oxygen in the tetrahedra are observably closer to the Fermi levet than those in BO3, which is observed in the PDOS of Rb4Ge3B6O17 and RbGeB3O7. This conclusion would be very meaningful in the understanding of the relationship between the crystal structure and nonlinear optical properties. |
| KeyWords Plus: NONLINEAR-OPTICAL CRYSTAL; 2ND-HARMONIC GENERATION RESPONSE; LABGEO5; GLASSES; 1ST-PRINCIPLES; SEMICONDUCTORS; BOROGERMANATE; MECHANISM; CATIONS; SERIES |
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地址:
[Li, Linping; Zhang, Jun] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China. [Li, Linping; Yang, Zhihua; Lei, Bing-Hua; Kong, Qingrong; Zhang, Bingbing; Pan, Shilie] Chinese Acad Sci, Xiajiang Tech Inst Phys & Chem, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China. [Lee, Ming-Hsein] Tamkang Univ, Dept Phys, Taipei 25137, Taiwan. |
| 通訊地址: Zhang, J (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China. |
| 電子郵件地址: zhyang@ms.xjb.ac.cn; zhj@xju.edu.cn |
| Affiliations: Xinjiang University; Chinese Academy of Sciences; Tamkang University |
| 記錄 101，共 122 個 |
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| 作者: Luo, YP (Luo Yu-Pin); Tien, LG (Tien Li-Gan); Lee, MH (Lee Ming-Hsien); Li, FY (Li Feng-Yin) |
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| 摘要: The influencing range of a vacancy defect in a zigzag single-walled nanotube is characterized with both structural deformation and variation in bandstructure. This paper proposes a microscopic explanation to relate the structural deformation to the bandstructure variation. With an increasing defect density, the nanotubes become oblate and the energy gap between the deep localized gap state and the conducting band minimum state decreases. Theoretical results shed some light on the local energy gap engineering via vacancy density for future potential applications. |
| 作者關鍵字: single-walled carbon nanotube; vacancy defect |
| KeyWords Plus: EXCHANGE |
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地址:
[Li Feng-Yin] Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. [Tien Li-Gan] Natl Tsing Hua Univ, Dept Engn & Syst Sci, Hsinchu 300, Taiwan. [Lee Ming-Hsien] Tamkang Univ, Dept Phys, Tamsui 251, Taipei County, Taiwan. |
| 通訊地址: Li, FY (通訊作者)， Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. |
| 電子郵件地址: feng64@nchu.edu.tw |
| Affiliations: National Chung Hsing University; National Tsing Hua University; Tamkang University |
| 記錄 102，共 122 個 |
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| 作者: Lin, JS (Lin, JS); Kuo, YT (Kuo, YT); Chen, JC (Chen, JC); Lee, MH (Lee, MH) |
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| 摘要: Total energy calculations based on density functional theory in connection with generalized gradient approximation (GGA) and norm-conserving optimized pseudopotential approximation have been used to investigate the silane chemisorption onto Si(111) and Si(100) surfaces. Firstly, the calculated relaxed surface structure of Si(100)-(2x2) has a different dangling bonds environment from that of the calculated relaxed surface structure of Si(111)-(1x1). Secondly, our calculated results indicate that SiH4 chemisorption onto both Si(100)(2x2) and Si(111)-(1x1) surfaces are energetically favorable and they lead to the formation of SiH3 and H adsorbed on the Si=Si dimer, i.e. Si(100)-(2x2)(SiH3:H) and the surface dihydride SiH2 and 2H, i.e. Si(111)(1x1)(SiH2:2H), respectively. Finally, the increase of dangling bond density and the absence of adatom backbond breaking are probably two of the key factors controlling the distinct increase in reaction probability for dissociative chemisorption of SiH4 onto Si(111)-(7x7) due to Si(111)-(7x7) <-> Si(111)-(1x1) phase transition at surface temperature greater than 800 degreesC. |
| KeyWords Plus: MOLECULAR-DYNAMICS; LARGE SYSTEMS; PSEUDOPOTENTIALS; SI(001); RECONSTRUCTION; DECOMPOSITION; ADSORPTION; CHEMISTRY |
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Tamkang Univ, Dept Chem, Tamsui 25137, Taiwan. Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan. |
| 通訊地址: Lin, JS (通訊作者)， Tamkang Univ, Dept Chem, Tamsui 25137, Taiwan. |
| Affiliations: Tamkang University; Tamkang University |
| 記錄 103，共 122 個 |
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| 作者: Lee, MH (Lee, Meng-Hsiu); Tsai, HY (Tsai, Hung-Yu) |
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| 摘要: Background: The effect of COVID-19 on the manufacturing industry in China has resulted in increased employee psychological pressure and job insecurity. This study uses a theoretical model to identify the links between job insecurity and life satisfaction, and further explores the multilevel moderating effect underlying these links. Methods: Based on the conservation of resources theory, a hierarchical linear model is utilized to test the relationships among cross-level variables. The data comprises 528 valid questionnaires from 43 manufacturing companies in China. Results: The research results show that both perceived control (individual level) and work life balance programs (organizational level) positively moderate the relationship between job insecurity and life satisfaction. Conclusions: This study contributes toward identifying the effect of employees' psychological status and job insecurity on life satisfaction, and further confirms two different level moderators that alleviate the negative relationship between job insecurity and life satisfaction. Whether different genders have an effect on perception of life satisfaction is also considered, and the results show that men perceive significantly greater life satisfaction than women. Finally, based on the research findings, practical and theoretical implications are proposed. |
| 作者關鍵字: Job insecurity; Life satisfaction; Perceived control; Work-life balance program; Multilevel analysis |
| KeyWords Plus: FAMILY CONFLICT; MEDIATING ROLE; ORGANIZATIONAL COMMITMENT; EMPLOYEE; PERFORMANCE; STRESSORS; RECOVERY; HEALTH; IMPACT; METAANALYSIS |
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[Lee, Meng-Hsiu] Tamkang Univ, Dept Management Sci, Taipei 25137, Taiwan. [Tsai, Hung-Yu] Sun Yat Sen Univ, Nanfang Coll, Guangzhou 510970, Guangdong, Peoples R China. |
| 通訊地址: Tsai, HY (通訊作者)， Sun Yat Sen Univ, Nanfang Coll, Guangzhou 510970, Guangdong, Peoples R China. |
| 電子郵件地址: s997205@gmail.com |
| Affiliations: Tamkang University; Nanfang College, Guangzhou; Sun Yat Sen University |
| 記錄 104，共 122 個 |
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| 作者: Chen, JH (Chen, Jieh-Haur); Yang, LR (Yang, Li-Ren); Wang, JP (Wang, Jui-Pin); Lin, SI (Lin, Shang-, I); Cheng, JY (Cheng, Jiun-Yao); Lee, MH (Lee, Meng-Hsueh); Chen, CL (Chen, Chih-Lin) |
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| 摘要: Accurate estimates of manpower are still heavily dependent on well-experienced personnel. The objectives of this study are to prove the feasibility of using rough set theory to classify and weigh the impact attributes, and to develop a model to assess the total quantities of labor needed for a construction project using a rough set enhanced artificial neural network (ANN). Experts suggest 14 attributes that influence the estimation of on-site manpower for construction projects. After trimming and analyzing the basic data, the rough set approach is used to classify and weigh the attributes into three levels of impact based on their frequency. A rough set enhanced ANN is accordingly developed that yields an accuracy rate of 91.903%, higher than that of a regular ANN. A practical and effective prediction model benefits personnel having to estimate on-site manpower needs for construction projects. |
| 作者關鍵字: prediction; manpower; construction project; rough set; artificial neural network (ANN) |
| KeyWords Plus: HUMAN-RESOURCE MANAGEMENT; MODEL; PROCUREMENT |
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[Chen, Jieh-Haur; Wang, Jui-Pin; Chen, Chih-Lin] Natl Cent Univ, Dept Civil Engn, Taoyuan 32001, Taiwan. [Chen, Jieh-Haur; Cheng, Jiun-Yao] Natl Cent Univ, Res Ctr Smart Construct, Taoyuan 32001, Taiwan. [Yang, Li-Ren] Tamkang Univ, Dept Business Adm, Taipei 25137, Taiwan. [Lin, Shang-, I] Execut Yuan, Publ Construct Commiss, Taipei 11010, Taiwan. [Lee, Meng-Hsueh] Natl Taiwan Univ, Ctr Weather Climate & Disaster Res, Taipei 10617, Taiwan. |
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通訊地址:
Chen, JH (通訊作者)， Natl Cent Univ, Dept Civil Engn, Taoyuan 32001, Taiwan. Chen, JH (通訊作者)， Natl Cent Univ, Res Ctr Smart Construct, Taoyuan 32001, Taiwan. |
| 電子郵件地址: jhchen@ncu.edu.tw |
| Affiliations: National Central University; National Central University; Tamkang University; National Taiwan University |
| 記錄 105，共 122 個 |
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| 作者: Chu, MW (Chu, M-W); Guo, GY (Guo, G. Y.); Chen, WT (Chen, W. T.); Lee, MH (Lee, M. H.); Lee, SH (Lee, S. H.); Lai, YC (Lai, Y-C); Du, CH (Du, C. H.); Chen, CH (Chen, C. H.) |
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| 摘要: Charge orders (COs) and entangled topology denote the fundamentals of correlated electron systems at low temperatures, and their profound revelation at atomic scale awaits experimental advances. Here, we report such a spatially resolved investigation using cryogenic atomic-scale electron microscopy and spectroscopy at 100 K, with the CO insulator of HgMn7O12 below 240 K as an exemplification. By the cryogenic technique, we can resolve the charge and lattice characteristics of the insulating CO phase at atomic resolution and identify the order parameters (OPs) at play as charge-density-modulated (similar to 31.4 angstrom, modulation length) and antiphase (similar to 10.5 angstrom) OPs. Both OPs are largely unaddressed forms of COs in correlated oxides and display the emergent topology of intertwining mesoscopic stripes of 10-40 nm in width and >= 500 nm in length, distinctly different from the atomically narrow CO stripes conventional to correlated systems and depicting the unique electronic contour of the phase. This preliminary demonstration of the cryogenic unveiling of the OPs and topological landscape paves the way to disentangling the multifarious COs and hidden topology in condensed matters and, meanwhile, calls for further developments in the atomic-scale cryogenic spectral probing at an enhanced speed. |
| KeyWords Plus: DENSITY; STRIPES; SPINS; HOLES; PHASES; FLUCTUATIONS; MODULATIONS; NEMATICITY |
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[Chu, M-W; Chen, W. T.; Lee, M. H.; Lee, S. H.; Lai, Y-C; Chen, C. H.] Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 106, Taiwan. [Chu, M-W; Chen, W. T.; Lee, M. H.; Lee, S. H.; Lai, Y-C; Chen, C. H.] Natl Taiwan Univ, Ctr Atom Initiat New Mat, Taipei 106, Taiwan. [Guo, G. Y.] Natl Taiwan Univ, Dept Phys, Taipei 106, Taiwan. [Guo, G. Y.] Natl Ctr Theoret Sci, Phys Div, Hsinchu 300, Taiwan. [Du, C. H.] Tamkang Univ, Dept Phys, Taipei 251, Taiwan. |
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通訊地址:
Chu, MW (通訊作者)， Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 106, Taiwan. Chu, MW (通訊作者)， Natl Taiwan Univ, Ctr Atom Initiat New Mat, Taipei 106, Taiwan. |
| 電子郵件地址: chumingwen@ntu.edu.tw |
| Affiliations: National Taiwan University; National Taiwan University; National Taiwan University; Tamkang University |
| 記錄 106，共 122 個 |
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| 作者: Jiang, ZQ (Jiang, Zhongqi); Chen, WQ (Chen, Wenqiang); Jing, Q (Jing, Qun); Lee, MH (Lee, Ming-Hsien); Chen, ZH (Chen, Zhaohui) |
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| 摘要: Phosphates usually have shorter ultraviolet (UV) absorption edges and are ideal for deep-UV nonlinear optical (NLO) applications. The introduction of d(0) transition metal cation Mo6+ into phosphates can facilitate to increase the distortion of the crystal structure and therefore it is easy to obtain the noncentrosymmetric (NCS) compounds, which are expected for NLO materials. In the work, the crystals of an ammonium molybdeno-phosphate chloride [NH4](12)[(MoO2)(2)O(HPO4)(2)](4)[PO4]Cl center dot 0.5H(2)O (AMPC) were grown by hydrothermal method. The second harmonic generation (SHG) of the compound exhibits 0.3 x KH2PO4 (KDP) at 1064 nm radiation and the cutoff edge of it is about 230 nm. The crystal structure is consist of unique [Mo4P4O32H4](16-) units and further to form layer two-dimensional (2D) structure. The first-principles electronic structure calculations show that the NLO response of it mainly comes from the Mo-O units. We also studied UV-vis-NIR diffuse reflectance, infrared spectrum and thermal properties of the compound. Additional, by the investigation of similar phosphomolybdates, we found that they have high ratios of NCS crystal structures about 39%. |
| 作者關鍵字: Phosphomolybdates; Nonlinear optical properties; Theory calculations; Noncentrosymmetric |
| KeyWords Plus: 2ND-HARMONIC GENERATION; CRYSTAL-STRUCTURE; CATIONS; COORDINATION; UV |
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地址:
[Jiang, Zhongqi; Chen, Wenqiang; Jing, Qun; Chen, Zhaohui] Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Jiang, Zhongqi; Chen, Wenqiang; Jing, Qun; Chen, Zhaohui] Xinjiang Univ, Coll Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH (通訊作者)， Xinjiang Univ, Coll Chem & Chem Engn, 666 Shengli Rd, Urumqi 830046, Peoples R China. Chen, ZH (通訊作者)， Xinjiang Univ, Coll Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: chenzhaohui686@sina.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University |
| 記錄 107，共 122 個 |
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| 作者: Chen, WQ (Chen, Wenqiang); Zhang, WY (Zhang, Wenyao); Lee, MH (Lee, Ming-Hsien); Jing, Q (Jing, Qun); Lu, XF (Lu, Xuefang); Chen, ZH (Chen, Zhaohui) |
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| 摘要: The first Ba-containing hydrated vanadate as nonlinear optical (NLO) material, BaV2O6 center dot H2O, was synthesized by facile hydrothermal method. The single-crystal X-ray diffraction result shows that this compound crystallizes in the acentric orthorhombic space group of P2(1)2(1)2(1) with cell parameters a = 7.3993(6) angstrom, b = 8.9934(7) angstrom, and c = 9.7206(8) angstrom. UV-vis-IR diffuse reflectance spectrum shows that the compound has a large bandgap of 4.60 eV and moderate transparency range. The title compound shows second-harmonic generation (SHG) efficiency about 0.5 times of KH2PO4 (KDP). The structure-property relationship of BaV2O6 center dot H2O was clarified by the first-principles studies. |
| 作者關鍵字: Vanadate; Large bandgap; Nonlinear optical material; Hydrothermal method |
| KeyWords Plus: 2ND-HARMONIC GENERATION RESPONSE; SHG ENHANCEMENT; RB; GE; SE; SN; PERFORMANCES; DESIGN; SERIES; LI3VO4 |
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地址:
[Chen, Wenqiang; Zhang, Wenyao; Jing, Qun; Lu, Xuefang; Chen, Zhaohui] Xinjiang Univ, Coll Phys Sci & Technol, Coll Chem & Chem Engn, Phys & Chem Detecting Ctr, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Jing, Q; Chen, ZH (通訊作者)， Xinjiang Univ, Coll Phys Sci & Technol, Coll Chem & Chem Engn, Phys & Chem Detecting Ctr, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: qunjing@xju.edu.cn; chenzhaohui686@sina.cn |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 108，共 122 個 |
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| 作者: Tien, LG (Tien, LG); Liaw, TM (Liaw, TM); Li, FY (Li, FY); Lin, SH (Lin, SH); Lee, MH (Lee, MH); Clark, S (Clark, S) |
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| 摘要: We investigate the structure change of semiconducting carbon nanotubes under an external electric field with density functional theory. It is shown that the shape of the nanotube remains cylindrical and the length of the nanotube is also the same, even under a strong electric field. The only change observed is the diameter of the nanotube. It increases along with the increase of the applied electric field. |
| 作者關鍵字: carbon nanotube; DFT; semi-conducting; external electric filed |
| KeyWords Plus: EXCHANGE |
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地址:
Natl Chi Nan Univ, Dept Appl Chem, Puli 545, Nantou, Taiwan. Natl Ctr High Performance Comp, Hsinchu 300, Taiwan. Acad Sinica, Ctr Comp, Taipei 115, Taiwan. Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan. Tamkang Univ, Dept Phys, Tamsui 251, Taipei, Taiwan. Univ Durham, Dept Phys, Durham, England. |
| 通訊地址: Tien, LG (通訊作者)， Natl Chi Nan Univ, Dept Appl Chem, Puli 545, Nantou, Taiwan. |
| Affiliations: National Chi Nan University; Academia Sinica - Taiwan; Academia Sinica - Taiwan; Tamkang University; Durham University |
| 記錄 109，共 122 個 |
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| 作者: Wang, ZY (Wang, Zhengyun); Yang, FY (Yang, Fengyi); Ding, T (Ding, Tao); Lee, MH (Lee, Ming-Hsien); Yang, Q (Yang, Qing) |
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| 摘要: The design of composite photocatalytic materials is essential for efficient photocatalytic hydrogen pro-duction. In the present work, we have successfully designed a simple synthetic process to ultrathin ReSe2 nanosheets using an ultrasound-assisted liquid-phase synthetic route through self-assembling ReSe2 onto g-C3N4 (shortened as g-C3N4/ReSe2 nanosheets) to improve photocatalytic performance. Based on density functional theory (DFT) estimation along with experimental characterization, it is found that the integrated heterojunction-like ultrathin g-C3N4/ReSe2 nanosheets possess more edge active sites, enhanced electron transfer efficiency and conductivities, which significantly accelerates the dissociation and migration of photogenerated electron-hole pairs. Meanwhile, selenium vacancies could be introduced into nanosheets via controlling the synthetic procedure with a reduced Se source that will favor to enhance the photo-catalytic efficiency. The ultrathin g-C3N4/ReSe2 heterojunction with Se vacancies performed highly improved photocatalytic hydrogen production. In typical, the H2 production of the g-C3N4/ReSe2 nanosheets under visible light is 1055.50 mu mol g(-1) h(-1), which is 21 times higher than that of bare g-C3N4, indicating that it overcomes the high charge complexation rate of g-C3N4. These results do not only provide insight into the application of two-dimensional ReSe2 nanosheets in photocatalysis, but also open up new avenues for the rational design of two-dimensional hybrid materials in solar energy conversion. (c) 2022 Published by Elsevier B.V. |
| 作者關鍵字: Graphitic carbon nitride; Rhenium selenide; Photocatalysis; Selenium-vacancy; Electronic structural modulation; Two-dimensionalization |
| KeyWords Plus: PHOTOCATALYTIC H-2 EVOLUTION; S-SCHEME HETEROJUNCTION; CHARGE SEPARATION; CARBON NITRIDE; GROWTH; WATER; MODULATION; EFFICIENCY; RESE2 |
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地址:
[Wang, Zhengyun; Yang, Fengyi; Yang, Qing] Univ Sci & Technol China USTC, Hefei Natl Res Ctr Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Wang, Zhengyun; Yang, Fengyi; Yang, Qing] Univ Sci & Technol China USTC, Dept Chem, Hefei 230026, Anhui, Peoples R China. [Ding, Tao] USTC, Natl Synchrotron Radiat Lab, Hefei 230026, Anhui, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei City, Taiwan, Peoples R China. |
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通訊地址:
Yang, Q (通訊作者)， Univ Sci & Technol China USTC, Hefei Natl Res Ctr Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. Yang, Q (通訊作者)， Univ Sci & Technol China USTC, Dept Chem, Hefei 230026, Anhui, Peoples R China. |
| 電子郵件地址: qyoung@ustc.edu.cn |
| Affiliations: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Chinese Academy of Sciences; University of Science & Technology of China, CAS; Chinese Academy of Sciences; University of Science & Technology of China, CAS |
| 記錄 110，共 122 個 |
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| 作者: Lv, JR (Lv, Jiarong); Qun, YY (Qun, Yanyan); Jing, Q (Jing, Qun); Wang, XM (Wang, Xinmei); Lee, MH (Lee, Ming-Hsien); Chen, ZH (Chen, Zhaohui) |
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| 摘要: For phosphate nonlinear optical (NLO) materials, how to improve their small birefringence is confronted with a great contradiction of their weak optical anisotropy of tetrahedral PO4 groups. Herein, by introducing La3+ with a closed-shell structure and Cd2+ with a d(10) electronic configuration, two NLO materials with a large birefringence, namely, La(PO3)(3) (0.040@1064 nm) and beta-Cd(PO3)(2) (0.059@1064 nm), have been synthesized by a high-temperature solution method. In particular, for beta-Cd(PO3)(2), it possesses the largest birefringence among the known deep-ultraviolet (DUV) phosphates to date, which is attributed to cooperative effects of strong covalence of Cd-O groups and P-O pseudolayers similar to those of a plane. Meanwhile, beta-Cd(PO3)(2) exhibits the shortest cutoff edge (<190 nm) among the reported Cd-based inorganic compounds and realizes a balance between DUV transparence and a large birefringence. This insight provides a new opportunity to design high-performance NLO materials using metal phosphates. |
| KeyWords Plus: 2ND-HARMONIC GENERATION; CRYSTAL-STRUCTURE; RB; SUBSTITUTION; CARBONATE; FORM; PB; BA; CS |
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地址:
[Lv, Jiarong; Wang, Xinmei; Chen, Zhaohui] Xinjiang Univ, Key Lab Oil & Gas Fin Chem, Minist Educ & Xinjiang Uyghur Autonomous Reg, Sch Chem Engn, Urumqi 830046, Peoples R China. [Qun, Yanyan; Jing, Qun] Xinjiang Univ, Sch Phys Sci & Technol, Xinjiang Key Lab Solid State Phys & Devices, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
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通訊地址:
Chen, ZH (通訊作者)， Xinjiang Univ, Key Lab Oil & Gas Fin Chem, Minist Educ & Xinjiang Uyghur Autonomous Reg, Sch Chem Engn, Urumqi 830046, Peoples R China. Jing, Q (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Xinjiang Key Lab Solid State Phys & Devices, Urumqi 830046, Peoples R China. |
| 電子郵件地址: qunjing@xju.edu.cn; chenzhaohui@xju.edu.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University |
| 記錄 111，共 122 個 |
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| 作者: Sun, J (Sun, Jun); Wu, ZF (Wu, Zhaofeng); Lee, MH (Lee, Ming-Hsien); Duan, HM (Duan, Haiming) |
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| 摘要: In this study, a series of tetrafluoroborates with non-pi-conjugated [BF4] tetrahedra are investigated systematically by first-principles calculations. Theoretical studies demonstrate that tetrafluoroborates with alkali and/or alkaline-earth metals are more favorable for deep-ultraviolet transmission and are comparable to the classical deep-ultraviolet (deep-UV) material, MgF2. Furthermore, bandgap decrease with the increasing of ionic radii in alkali and/or alkaline-earth metals. Introducing highly polarizable cations with d(10)-configuration or cations with lone pair electrons into the structure will decrease the bandgaps. The birefringence and second harmonic generation effects are not large enough in tetrafluoroborates because polarizability anisotropy and hyperpolarizability in non-pi-conjugated [BF4] tetrahedra are much smaller than those in pi-conjugated groups. However, the second harmonic generation effect for [BF4] tetrahedra has a higher contribution in comparison with that due to birefringence. To effectively synthesize the borate fluorides or fluorooxoborates in the deep-UV region, raw materials with B-F bonds are preferred. |
| 作者關鍵字: non-pi-conjugated tetrahedra; deep-ultraviolet optical materials; first-principles calculations; data statistics; optical properties |
| KeyWords Plus: DEEP-UV; CRYSTAL-STRUCTURES; TRANSPARENT; GROWTH |
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地址:
[Sun, Jun; Wu, Zhaofeng; Duan, Haiming] Xinjiang Univ, Sch Phys Sci & Technol, 777 Huarui Rd, Urumqi 830017, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Sun, J; Wu, ZF; Duan, HM (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, 777 Huarui Rd, Urumqi 830017, Peoples R China. |
| 電子郵件地址: sunjun@xju.edu.cn; wuzf@xju.edu.cn; dhm@xju.edu.cn |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 112，共 122 個 |
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| 作者: Lee, MH (Lee, Ming-Hsien); Xu, JY (Xu, Jiayan); Xie, WB (Xie, Wenbo) |
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| 摘要: Single-atom catalysis is indisputably one of the most trending topicsin heterogeneous catalysis with distinctive performances in many importantchemical reactions. However, surface reconstruction during loading of single-atomtargets and its impact on vital reaction steps have rarely been studied. Herein,taking H2formation, a key step of alkane dehydrogenation, as an example, withgenetic algorithm structure search, we reveal the structure-reactivity relationshipin the H2formation on VOx/gamma-Al2O3(100). We explore a large number of VOx/gamma-Al2O3(100) (x= 0, 1, 2, 3) structures and discover a few reconstructed structureswith low formation energies. Since the pristine gamma-Al2O3(100) support is highlystable, the production of such structures was completely induced by VOxloading.One VO3/gamma-Al2O3(100) structure generates a stable VO4motif by reconstructingthe support surface. Its distinct local chemical environment of vanadium can notonly resist the oxygen removal under reductive conditions but can also offer a low-barrier surface reaction channel to H2formation. Moreover, the hydrogen atom prefers to diffuse into the vanadium site and thencouple with another hydrogen instead of direct coupling if the initial state involves two hydrogen atoms both on oxygen sites.Therefore, the H2formation prefers a surface process that occurs on the vanadium-oxygen pair. |
| KeyWords Plus: TOTAL-ENERGY CALCULATIONS; DENSITY-FUNCTIONAL THEORY; GAMMA-ALUMINA; OXIDATIVE DEHYDROGENATION; PROPANE DEHYDROGENATION; METAL; PLATINUM; BOEHMITE; CLUSTERS; SITES |
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地址:
[Xu, Jiayan; Xie, Wenbo] Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Lee, MH (通訊作者)， Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 電子郵件地址: mhslee@mail.tku.edu.tw |
| Affiliations: Queens University Belfast; Tamkang University |
| 記錄 113，共 122 個 |
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| 作者: Zhang, XD (Zhang, Xiaodong); Cao, DX (Cao, Dongxu); Yang, DQ (Yang, Daqing); Wang, Y (Wang, Ying); Wu, K (Wu, Kui); Lee, MH (Lee, Ming-Hsien); Zhang, BB (Zhang, Bingbing) |
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| 摘要: With the development of laser technology, nonlinear optical (NLO)crystals with optimal performance are urgently required. Finding new NLO-activeunits is necessary to expand the exploration systems for NLO materials. Herein, a pi-conjugated planar hydrogensquarate (HC4O4)-with large hyperpolarizabilitiesand giant polarizability anisotropies is identified as a new NLO-active unit. On thebasis of this idea, a new NLO crystal NaHC4O4middotH2O is found by using thefirst-principles high-throughput screening pipeline for nonlinear optical materials(FHSP-NLO). It is thefirst NLO crystal found in squarates. Subsequently, thecrystal with a size of 30x6x5 mm was grown by a facile aqueous solutionmethod. NaHC4O4middotH2O shows a strong powder SHG effect of 2.3xKDP and agiant birefringence of 0.52 at 1064 nm. Electronic structure calculation andanalysis reveal that the pi orbitals of the (HC4O4)-groups are the dominant sourceof the SHG coefficient. This study provides novel NLO-active units and a materialssystem to design andfind NLO crystals. |
| KeyWords Plus: 2ND-HARMONIC GENERATION; EFFICIENT; CRYSTALS; DESIGN; REGION; BA; RB; CS |
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地址:
[Zhang, Xiaodong; Cao, Dongxu; Yang, Daqing; Wang, Ying; Wu, Kui; Zhang, Bingbing] Hebei Univ, Coll Chem & Environm Sci, Baoding 071002, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, BB (通訊作者)， Hebei Univ, Coll Chem & Environm Sci, Baoding 071002, Peoples R China. |
| 電子郵件地址: zhangbb@hbu.edu.cn |
| Affiliations: Hebei University; Tamkang University |
| 記錄 114，共 122 個 |
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| 作者: Qian, YY (Qian, Yanyan); Jing, Q (Jing, Qun); Duan, HM (Duan, Haiming); Lee, MH (Lee, Ming-Hsien); Cao, HB (Cao, Haibin) |
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| 摘要: As a significant nonlinear optical compound, phosphate has been wildly used in all kinds of advanced optical systems. In this work, the electronic structures, and optical properties of a series of XPO3F and X-3(PO4)(2) (X = Sn, Pb, Sr, Ba) compounds were investigated using the first-principles method in both molecular and crystal levels. The results show that introducing F atoms can lead to enhanced HOMO-LUMO gap and enlarged anisotropy of polarizability. The anionic groups give main contribution to the total birefringence of alkaline earth phosphate and fluorophosphate. As for the post-transition metal phosphate and fluorophosphate, both anionic groups and cation-centric polyhedra play a critical role in determining birefringence. The X-p (X = Sn, and Pb) states nearby the Fermi level are beneficial to get enhanced birefringence, but they do not play a vital role in determining total birefringence. |
| 作者關鍵字: Phosphate; Fluorophosphate; Cationic and anionic groups; Birefringence; DFT investigation |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; CRYSTAL; ABCO(3)F |
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地址:
[Qian, Yanyan; Jing, Qun; Duan, Haiming] Xinjiang Univ, Xinjiang Key Lab Solid State Phys & Devices, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Qian, Yanyan; Jing, Qun; Duan, Haiming] Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Cao, Haibin] Shihezi Univ, Coll Sci, Dept Phys, Shihezi 832000, Peoples R China. |
| 通訊地址: Jing, Q (通訊作者)， Xinjiang Univ, Xinjiang Key Lab Solid State Phys & Devices, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: qunjing@xju.edu.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University; Shihezi University |
| 記錄 115，共 122 個 |
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| 作者: Li, L (Li, Lu); Qian, YY (Qian, Yanyan); Leng, XD (Leng, Xudong); Cui, XH (Cui, Xiuhua); Duan, HM (Duan, Haiming); Lee, MH (Lee, Ming-Hsieh); Cao, HB (Cao, Haibin); Jing, Q (Jing, Qun) |
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| 摘要: Birefringent compounds play an indispensable role in modern optoelectronics and information communication. In this article, the electronic structures and birefringence of binary and ternary antimony halides are investigated using the first-principles method. The results show that the stereochemical activity of antimony cations in these compounds gradually decreases from Cl to I, and the birefringence of these compounds gradually increases from Cl to I. The degree of stereochemical activity of lone pairs is determined by the energy difference between the s-state of the cation and the p-state of the halogen, implying the revised model about stereochemical activity of lone-pairs in metal oxides is also appropriate for metal halides. The real-space atomic cutting and Born effective charges show that the antimony cations and halogen closer to Fermi level give main contribution to birefringence. And the occupied p-states of antimony and halogen atoms play an important role in determining the birefringence. |
| 作者關鍵字: antimony; birefringence; metal halides; stereochemical activity |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; CRYSTAL; RB; UV; MECHANISM; CSB3O5; CS |
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地址:
[Li, Lu; Qian, Yanyan; Leng, Xudong; Cui, Xiuhua; Duan, Haiming; Jing, Qun] Xinjiang Univ, Xinjiang Key Lab Solid State Phys & Devices, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Li, Lu; Qian, Yanyan; Leng, Xudong; Cui, Xiuhua; Duan, Haiming; Jing, Qun] Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsieh] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Cao, Haibin] Shihezi Univ, Coll Sci, Dept Phys, Shihezi 832000, Peoples R China. |
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通訊地址:
Jing, Q (通訊作者)， Xinjiang Univ, Xinjiang Key Lab Solid State Phys & Devices, 666 Shengli Rd, Urumqi 830046, Peoples R China. Jing, Q (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: qunjing@xju.edu.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University; Shihezi University |
| 記錄 116，共 122 個 |
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| 作者: Chi, LX (Chi, Longxing); Lee, MH (Lee, Ming-Hsien); Chu, TY (Chu, Ta-Ya); Tao, Y (Tao, Ye) |
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| 摘要: Two-dimensional (2D) few-layer black phosphorus (BP) with extraordinary electronic and optical properties is an excellent candidate for optoelectronic applications. However, rapid surface oxidation under ambient environment significantly restricts its practicability. Here, we investigate excitonic effect in few-layer BP oxides via first-principle calculation and effective mass approximation. Influence of layer numbers and degree of oxidation on exciton binding energy (EBE) is discussed in detail for the first time. It is found that EBE in BP oxides decreases exponentially with increasing sample thickness and becomes almost oxygen independent over six layers with values similar to that of pristine BP. Instead, oxidation alters excitation probability of excitons in few-layer BP via a direct/indirect bandgap transition. |
| 作者關鍵字: excitonic effect; exciton binding energy; black phosphorus oxides |
| KeyWords Plus: BANDGAP; OXIDATION; SURFACE |
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地址:
[Chi, Longxing; Chu, Ta-Ya; Tao, Ye] Natl Res Council Canada, Adv Elect & Photon Res Ctr, Ottawa, ON K1A 0R6, Canada. [Chi, Longxing] Univ Toronto, Dept Mat Sci & Engn, 184 Coll St, Toronto, ON M5S 3E4, Canada. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Chu, TY (通訊作者)， Natl Res Council Canada, Adv Elect & Photon Res Ctr, Ottawa, ON K1A 0R6, Canada. |
| 電子郵件地址: ta-ya.chu@nrc-cnrc.gc.ca |
| Affiliations: National Research Council Canada; University of Toronto; Tamkang University |
| 記錄 117，共 122 個 |
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| 作者: Shi, XR (Shi, Xuerui); Jing, Q (Jing, Qun); Lee, MH (Lee, Ming-Hsien); Cao, HB (Cao, Haibin); Long, MQ (Long, Mengqiu) |
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| 摘要: In this work, the electronic structures and optical properties of AB(3)O(6) (A = Bi, Sb) are examined conducting the first-principles method at crystal and molecular level. The results show that the anionic groups and cation-centered polyhedra exhibit excellent optical properties due to their strong covalent bonds and optical anisotropy. The SbO and BiO groups own different responses of polarization anisotropy and first hyperpolarizability, resulting in different optical properties. Moreover, the states nearby the Fermi level of SBBO give positive and negative contribution to birefringence and SHG, which make it own stronger birefringence and smaller SHG comparison with BIBO. |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; 2ND-HARMONIC GENERATION; CRYSTAL; OXIDES |
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地址:
[Shi, Xuerui; Jing, Qun] Xinjiang Univ, Xinjiang Key Lab Solid State Phys & Devices, Urumqi 830046, Peoples R China. [Shi, Xuerui; Jing, Qun; Long, Mengqiu] Xinjiang Univ, Sch Phys Sci & Technol, Inst Low Dimens Quantum Mat & Devices, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Cao, Haibin] Shihezi Univ, Coll Sci, Dept Phys, Shihezi 832000, Peoples R China. [Shi, Xuerui; Long, Mengqiu] Cent South Univ, Hunan Key Lab Super Microstruct & Ultrafast Proc, Changsha 410083, Peoples R China. |
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通訊地址:
Jing, Q (通訊作者)， Xinjiang Univ, Xinjiang Key Lab Solid State Phys & Devices, Urumqi 830046, Peoples R China. Jing, Q; Long, MQ (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Inst Low Dimens Quantum Mat & Devices, Urumqi 830046, Peoples R China. Long, MQ (通訊作者)， Cent South Univ, Hunan Key Lab Super Microstruct & Ultrafast Proc, Changsha 410083, Peoples R China. |
| 電子郵件地址: qunjing@xju.edu.cn; mqlong@csu.edu.cn |
| Affiliations: Xinjiang University; Xinjiang University; Tamkang University; Shihezi University; Central South University |
| 記錄 118，共 122 個 |
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| 作者: Zhang, KW (Zhang, Kewang); Huang, JB (Huang, Junben); Chen, ZK (Chen, Zhikang); Zhang, B (Zhang, Bei); Lee, MH (Lee, Ming-Hsien); Zhang, J (Zhang, Jun) |
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| 摘要: Birefringent materials are widely applied as photoelectric functional field devices to modulate the polarization of lasers. The introduction of a halogen into the structure of crystals could balance the relationship between the band gap E-g and nonlinear optical (NLO) coefficient owing to their outstanding electronegativity and control the optical anisotropy. In this work, the optical properties of phosphohalides alpha/beta-Cd2P3X (X = Cl, Br, I) were studied. It was found that the birefringences of alpha/beta-Cd2P3Cl (0.23/0.24 @ 1064 nm) are unexpectedly 8 times larger than those of alpha/beta-Cd2P3I (0.04/0.03 @ 1064 nm). To find the optical property origins and explore the contributions of microscopic groups to the optical anisotropy and NLO responses in Cd-P-X (X = Cl, Br, I), the first-principles, real-space atom-cutting, and polarizability anisotropy analysis methods were used. This reveals that the electron distribution is susceptible to halogen electronegativity. Halogen atoms can modulate the polarization anisotropy of the active polyhedron and influence the birefringence significantly, owing to the synergistic effect of the anion size and strong covalent interactions between halogens and metal cations. This work clarifies the optical anisotropy origin mechanism and provides a general strategy for finding promising birefringent crystals in phosphohalide systems. |
| KeyWords Plus: 2ND-HARMONIC GENERATION; NONCENTROSYMMETRIC MATERIALS; CRYSTAL-STRUCTURE; TRIGONAL-PLANAR; BIREFRINGENCE; BORATE; PEROVSKITE; FAMILY; SEMICONDUCTORS; PREDICTION |
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地址:
[Zhang, Kewang; Chen, Zhikang; Zhang, Bei; Zhang, Jun] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Xinjiang, Peoples R China. [Huang, Junben] Cent South Univ, Key Lab Nonferrous Mat Sci & Engn, Educ Minist, Sch Mat Sci & Engn, Changsha 410083, Hunan, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Zhang, J (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Xinjiang, Peoples R China. |
| 電子郵件地址: zhj@xju.edu.cn |
| Affiliations: Xinjiang University; Central South University; Tamkang University |
| 記錄 119，共 122 個 |
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| 作者: Wang, K (Wang, Kui); Jing, Q (Jing, Qun); Wan, ZZ (Wan, Zhenzhen); Lee, MH (Lee, Ming-Hsien); Duan, HM (Duan, Haiming); Cao, HB (Cao, Haibin); Zhang, J (Zhang, Jun) |
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| 摘要: The post-transition metal cations are widely used in rechargeable batteries, solar-cells, and birefringent compounds. In this paper, the electronic structures and birefringence of ternary CsSnX3 (X = Cl, I), CsPbX3 (X = Cl, Br, I), and binary MX2 (M = Sn, Pb; X = Cl, Br) compounds are investigated using the first-principles methods. The results show that these metal halides own different mechanism in stereochemical activity and birefringence, i.e., the stereochemical activity of lone-pair electrons are determined by energy difference between cation s states and halogen p states, and the stereochemical activity decreases from Cl to I. While the cation p states play an important role in determining the birefringence, and the birefringence increased from Cl to I. |
| 作者關鍵字: A first-principles investigation; Birefringence; Lone-pair; Post-transition metal halides |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; LONE-PAIR; CRYSTAL-GROWTH; GENERATION; BORATE; PEROVSKITE; RB; CS; SUBSTITUTION; ENHANCEMENT |
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地址:
[Wang, Kui; Jing, Qun; Wan, Zhenzhen; Duan, Haiming; Zhang, Jun] Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Cao, Haibin] Shihezi Univ, Coll Sci, Dept Phys, Shihezi 832000, Peoples R China. |
| 通訊地址: Jing, Q; Zhang, J (通訊作者)， Xinjiang Univ, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: qunjing@xju.edu.cn; zhj@xju.edu.cn |
| Affiliations: Xinjiang University; Tamkang University; Shihezi University |
| 記錄 120，共 122 個 |
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| 作者: Li, N (Li, Na); Qi, L (Qi, Lu); Li, L (Li, Lu); Jiang, ZQ (Jiang, Zhongqi); Fu, JH (Fu, Jihong); Lee, MH (Lee, Ming-Hsien); Chen, ZH (Chen, Zhaohui) |
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| 摘要: Two new phosphates, KCd2P3O10 and K8Cd21Pb7(P2O7)(16), have been obtained using high-temperature molten method for the first time. They show three-dimensional (3D) framework structures composed of [Cd2P3O18](infinity), layers for KCd2P3O10 and [Cd36P48O237](infinity) corrugated layers for K8Cd21Pb7(P2O7)(16). To the best of our knowledge, K8Cd21Pb7(P2O7)(16) is the first Cd-based phosphate that is constructed by tremendous [Cd18P24O121](infinity) anionic duplicate units, which contain intriguing multimember-rings (6-MR, 8-MR, 16-MR). In addition, K8Cd21Pb7(P2O7)(16) contains coexistent Cd2O10 single rings and Cd3O12 twin rings, which have not been found in other Cd-based phosphates. The comparison of structures was carried out among all the relevant anhydrous Cd-based phosphates. Combining with theoretical analysis, the relationship between electronic structures and optical properties is further elaborated. |
| 作者關鍵字: KCd2P3O10; K8Cd21Pb7(P2O7)(16); [Cd18P24O121] skeleton; Structural comparison; Theoretical calculation |
| KeyWords Plus: NONLINEAR-OPTICAL MATERIAL; CRYSTAL-STRUCTURE; DIPHOSPHATE; APATITE; DESIGN |
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地址:
[Li, Na; Qi, Lu; Li, Lu; Jiang, Zhongqi; Fu, Jihong; Chen, Zhaohui] Xinjiang Univ, Sch Chem Engn & Technol, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. |
| 通訊地址: Chen, ZH (通訊作者)， Xinjiang Univ, Sch Chem Engn & Technol, Sch Phys Sci & Technol, 666 Shengli Rd, Urumqi 830046, Peoples R China. |
| 電子郵件地址: chenzhaohui@xju.edu.cn |
| Affiliations: Xinjiang University; Tamkang University |
| 記錄 121，共 122 個 |
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| 作者: Fan, XT (Fan, Xue-Ting); Jia, M (Jia, Mei); Lee, MH (Lee, Ming-Hsien); Cheng, J (Cheng, Jun) |
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| 摘要: GaP has been shown to have good photo-catalytic activity in pyridinium catalyzed CO2 reduction. The photo-excited electrons in the conduction band of GaP should have a sufficient reduction potential to drive the reduction of pyridinium and CO2. In this work, we have studied water adsorption on the GaP surface using density functional theory calculations, and its effect on the band alignment. Our calculations have shown that there are surface states present near the band edges due to unsaturated dangling bonds, and water adsorption can remove these states partially or almost completely depending on the adsorption states of water. More importantly, we have found that water adsorption has considerable effects on the band alignment, shifting up the band positions by up to 0.5 eV compared to the bare surface. The computed level of the conduction band with the adsorption of water is rather close to the reduction level of pyridinium ions, thus suggesting that photo-excited electrons are thermodynamically possible to reduce pyridinium to pyridinyl radicals that further help CO2 reduction. (C) 2017 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. and Science Press. All rights reserved. |
| 作者關鍵字: Band alignment; GaP; Pyridinium; CO2 reduction; DFT |
| KeyWords Plus: CARBON-DIOXIDE; ELECTROCATALYTIC REDUCTION; ELECTROCHEMICAL REDUCTION; METHANOL; CONVERSION; MONOXIDE; ACIDITY; ENERGY; ION |
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地址:
[Fan, Xue-Ting; Jia, Mei; Cheng, Jun] Xiamen Univ, Coll Chem & Chem Engn, iChEM, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Fujian, Peoples R China. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Cheng, Jun] Univ Aberdeen, Dept Chem, Aberdeen AB24 3UE, Scotland. |
| 通訊地址: Cheng, J (通訊作者)， Xiamen Univ, Coll Chem & Chem Engn, iChEM, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Fujian, Peoples R China. |
| 電子郵件地址: chengjun@xmu.edu.cn |
| Affiliations: Xiamen University; Tamkang University; University of Aberdeen |
| 記錄 122，共 122 個 |
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| 作者: Luo, YP (Luo, Yu-Pin); Tien, LG (Tien, Li-Gan); Tsai, CH (Tsai, Chuen-Horng); Lee, MH (Lee, Ming-Hsien); Li, FY (Li, Feng-Yin) |
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| 摘要: Characterization of the interaction between vacancy defects in zigzag single-walled carbon nanotubes (SWCNTs) was carried out through geometric and bandstructure analyses with density functional theory (DFT). This interaction depends on the detail orientation between the defects and, in turns, influences the electric properties of the defective zigzag SWCNTs if any two defects are within the defect influencing, range. Our results shed some light on the origin of the instability found in the electric properties of SWCNTs. |
| 作者關鍵字: single-walled carbon nanotube; vacancy defect; density functional theory |
| KeyWords Plus: TOTAL-ENERGY CALCULATIONS; EXCHANGE |
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地址:
[Li, Feng-Yin] Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. [Luo, Yu-Pin] Natl Formosa Univ, Dept Elect Engn, Yunlin Cty 632, Taiwan. [Tien, Li-Gan; Tsai, Chuen-Horng] Natl Tsing Hua Univ, Dept Engn & Syst Sci, Hsinchu 300, Taiwan. [Lee, Ming-Hsien] Tamkang Univ, Dept Phys, Tamsui 251, Taipei County, Taiwan. |
| 通訊地址: Li, FY (通訊作者)， Natl Chung Hsing Univ, Dept Chem, Taichung 420, Taiwan. |
| 電子郵件地址: feng64@nchu.edu.tw |
| Affiliations: National Chung Hsing University; National Formosa University; National Tsing Hua University; Tamkang University |
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