| The First-principlies Calculations of the Electronic Structures and Optical properties of Ⅱ-Ⅲ2-Ⅵ4 （Ⅱ=Zn,Cd; Ⅲ= In; Ⅵ=Se,Te） |
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| 作者姓名： | DING Kai-Ning LI Yu-Lu ZHANG Yong-Fan |
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| 作者单位： | [1]College of Chemistry, Fuzhou University, Fuzhou 350116, China [2]Research Institute of Photocatalysis, State Key Laboratoryof Photocatalysis on Energy and Environment, Fuzhou 350002,China |
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| 基金项目： | This research was supported by the National Natural Science Foundation of China （21 ! 7! 039, 2] 373048）, and the Open Foundation of Key Laboratory for High-energy Laser Science of China Academy of Engineering Physics （2012HCF05） |
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| 摘 要： | The electronic structures and optical properties of II-III2-VI4 （II = Zn, Cd; III = In; VI = Se, Te） compounds are studied by the density functional theory （DFT） using the Vienna ab initio simulation package （VASP）. Geometrical optimization of the unit cell is in good agreement with the experimental data. Our calculations show that the valence band maximum （VBM） and conduction band minimum （CBM） are located at G resulting in a direct energy gap. The optical properties are analyzed, and the independent second harmonic generation （SHG） coefficients are determined. By an analysis of the band structure, we can get that SHG response of the system can be attributed to the transitions from the bands near the top of valence band that are derived from the Se/Te p states to the unoccupied bands contributed by the p states of In atoms.
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| 关 键 词： | 光学性质 电子结构 计算模拟 硒 碲 密度泛函理论 二次谐波产生 锌 |
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