Citation: DING Kai-Ning, LI Yu-Lu, ZHANG Yong-Fan. The First-principles Calculations of the Electronic Structures and Optical Properties of Ⅱ-Ⅲ₂-VI₄ (Ⅱ=Zn, Cd; Ⅲ=In; VI=Se, Te)[J]. Chinese Journal of Structural Chemistry, ;2014, 33(4): 519-527. shu

The First-principles Calculations of the Electronic Structures and Optical Properties of Ⅱ-Ⅲ₂-VI₄ (Ⅱ=Zn, Cd; Ⅲ=In; VI=Se, Te)

a.
a. College of Chemistry, Fuzhou University, Fuzhou 350116, China;
b.
b. Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou 350002, China

Corresponding author: DING Kai-Ning,
Received Date: 12 July 2013
Available Online: 27 February 2014
Fund Project: This research was supported by the National Natural Science Foundation of China (21171039, 21373048) (21171039, 21373048)

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.
- density functional theory,
- electronic structure,
- optical property
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