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
1. [1]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
2. [2]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
3. [3]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
4. [4]
  Zhengkun QIN , Zicong PAN , Hui TIAN , Wanyi ZHANG , Mingxing SONG . A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1235-1244. doi: 10.11862/CJIC.20240429
5. [5]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
6. [6]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
7. [7]
  Qilin YU , Yifei XU , Pengjun ZHANG , Shuwei HAO , Chongqiang ZHU , Chunhui YANG . Effect of regulating K⁺/Na⁺ ratio on the structure and optical properties of double perovskite Cs₂NaBiCl₆: Mn²⁺. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1058-1067. doi: 10.11862/CJIC.20240418
8. [8]
  Junqing WEN , Ruoqi WANG , Jianmin ZHANG . Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 923-938. doi: 10.11862/CJIC.20240243
9. [9]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
10. [10]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
11. [11]
  Ziyi Liu , Xunying Liu , Lubing Qin , Haozheng Chen , Ruikai Li , Zhenghua Tang . Alkynyl ligand for preparing atomically precise metal nanoclusters: Structure enrichment, property regulation, and functionality enhancement. Chinese Journal of Structural Chemistry, 2024, 43(11): 100405-100405. doi: 10.1016/j.cjsc.2024.100405
12. [12]
  Xiaoling WANG , Hongwu ZHANG , Daofu LIU . Synthesis, structure, and magnetic property of a cobalt(Ⅱ) complex based on pyridyl-substituted imino nitroxide radical. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 407-412. doi: 10.11862/CJIC.20240214
13. [13]
  Jiajing Wu , Ru-Ling Tang , Sheng-Ping Guo . Three types of promising functional building units for designing metal halide nonlinear optical crystals. Chinese Journal of Structural Chemistry, 2024, 43(6): 100291-100291. doi: 10.1016/j.cjsc.2024.100291
14. [14]
  Shiqi Peng , Yongfang Rao , Tan Li , Yufei Zhang , Jun-ji Cao , Shuncheng Lee , Yu Huang . Regulating the electronic structure of Ir single atoms by ZrO₂ nanoparticles for enhanced catalytic oxidation of formaldehyde at room temperature. Chinese Chemical Letters, 2024, 35(7): 109219-. doi: 10.1016/j.cclet.2023.109219
15. [15]
  Jianmin Jiao , Jiehao Yu , Xueqi Tian , Xiao-Yu Hu . TPE-embedded functional macrocycles: From structural design to photophysical property and application. Chinese Chemical Letters, 2025, 36(6): 111026-. doi: 10.1016/j.cclet.2025.111026
16. [16]
  Hongyang Li , Yue Liu , Xiuwen Wang , Haijing Yan , Guimin Wang , Dongxu Wang , Yilong Wang , Shuo Yang , Yanqing Jiao . Morphology engineering and electronic structure remodeling of manganese-incorporated VN for boosting urea-assisted energy-saving hydrogen production. Chinese Chemical Letters, 2025, 36(6): 110042-. doi: 10.1016/j.cclet.2024.110042
17. [17]
  Xinxin Zhang , Zhijian Liang , Xu Zhang , Qian Guo , Ying Xie , Lei Wang , Honggang Fu . Electronic modulation of VN on Co_5.47N as tri-functional electrocatalyst for constructing zinc-air battery to drive water splitting. Chinese Chemical Letters, 2025, 36(5): 109935-. doi: 10.1016/j.cclet.2024.109935
18. [18]
  Haiming Wu , Gaya N. Andrew , Rajini Anumula , Zhixun Luo . Corrigendum to 'How ligand coordination and superatomic-states accommodate the structure and property of a metal cluster: Cu₄ (dppy)₄ Cl₂ vs. Cu₂₁ (dppy)₁₀ with altered photoluminescence' [Chin. Chem. Lett. 35 (2024) 108340]. Chinese Chemical Letters, 2024, 35(12): 109912-. doi: 10.1016/j.cclet.2024.109912
19. [19]
  Yong-Fang Shi , Sheng-Hua Zhou , Zuju Ma , Xin-Tao Wu , Hua Lin , Qi-Long Zhu . From [Ba3S][GeS4] to [Ba3CO3][MS4] (M = Ge, Sn): Enhancing optical anisotropy in IR birefringent crystals via functional group implantation. Chinese Journal of Structural Chemistry, 2025, 44(1): 100455-100455. doi: 10.1016/j.cjsc.2024.100455
20. [20]
  Haitao Yin , Liang Meng , Li Li , Jiamu Xiao , Longrui Liang , Nannan Huang , Yansong Shi , Angang Zhao , Jingwen Hou . Polydopamine-modified biochar supported polylactic acid and zero-valent iron affects the functional microbial community structure for 1,1,1-trichloroethane removal in simulated groundwater. Chinese Chemical Letters, 2025, 36(1): 110313-. doi: 10.1016/j.cclet.2024.110313