Lattice structures and electronic properties of CIGS/CdS interface：First-principles calculations

doi:10.1088/1674-1056/23/7/077301

›› 2014, Vol. 23 ›› Issue (7): 77301-077301.doi: 10.1088/1674-1056/23/7/077301

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Lattice structures and electronic properties of CIGS/CdS interface：First-principles calculations

汤富领^{a b}, 刘冉^{a b}, 薛红涛^a, 路文江^a, 冯煜东^b, 芮执元^a, 黄敏^c

a State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;
b Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China;
c State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China

收稿日期:2013-12-02 修回日期:2013-12-31 出版日期:2014-07-15 发布日期:2014-07-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11364025 and 11164014) and the Gansu Science and Technology Pillar Program, China (Grant No. 1204GKCA057).

Lattice structures and electronic properties of CIGS/CdS interface：First-principles calculations

Tang Fu-Ling (汤富领)^{a b}, Liu Ran (刘冉)^{a b}, Xue Hong-Tao (薛红涛)^a, Lu Wen-Jiang (路文江)^a, Feng Yu-Dong (冯煜东)^b, Rui Zhi-Yuan (芮执元)^a, Huang Min (黄敏)^c

a State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;
b Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China;
c State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China

Received:2013-12-02 Revised:2013-12-31 Online:2014-07-15 Published:2014-07-15
Contact: Tang Fu-Ling E-mail:tfl03@mails.tsinghua.edu.cn
About author:73.20.-r; 02.60.Cb; 73.20.At
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11364025 and 11164014) and the Gansu Science and Technology Pillar Program, China (Grant No. 1204GKCA057).

摘要/Abstract

摘要： Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2V_Cu+In_Cu) CuInGaSe₂/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of (2V_Cu+In_Cu) interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the (2V_Cu+In_Cu) interface the interface states near the Fermi level in CuInGaSe₂ and CdS band gap regions are mainly composed of interfacial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CuInGaSe₂ region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.

关键词: first-principles calculation, CuInGaSe₂/CdS, density of states, interface states

Abstract: Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2V_Cu+In_Cu) CuInGaSe₂/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of (2V_Cu+In_Cu) interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the (2V_Cu+In_Cu) interface the interface states near the Fermi level in CuInGaSe₂ and CdS band gap regions are mainly composed of interfacial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CuInGaSe₂ region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.

Key words: first-principles calculation, CuInGaSe₂/CdS, density of states, interface states

中图分类号: (Electron states at surfaces and interfaces)

73.20.-r

02.60.Cb (Numerical simulation; solution of equations) 73.20.At (Surface states, band structure, electron density of states)

汤富领, 刘冉, 薛红涛, 路文江, 冯煜东, 芮执元, 黄敏. Lattice structures and electronic properties of CIGS/CdS interface：First-principles calculations[J]. , 2014, 23(7): 77301-077301.

Tang Fu-Ling (汤富领), Liu Ran (刘冉), Xue Hong-Tao (薛红涛), Lu Wen-Jiang (路文江), Feng Yu-Dong (冯煜东), Rui Zhi-Yuan (芮执元), Huang Min (黄敏). Lattice structures and electronic properties of CIGS/CdS interface：First-principles calculations[J]. Chin. Phys. B, 2014, 23(7): 77301-077301.

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Lattice structures and electronic properties of CIGS/CdS interface：First-principles calculations

Lattice structures and electronic properties of CIGS/CdS interface：First-principles calculations

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