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

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

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.

Keywords: first-principles calculation CuInGaSe₂/CdS density of states interface states

Received: 02 December 2013
Revised: 31 December 2013
Accepted manuscript online:

PACS:	73.20.-r	(Electron states at surfaces and interfaces)
	02.60.Cb	(Numerical simulation; solution of equations)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: 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).

Corresponding Authors: Tang Fu-Ling
E-mail: tfl03@mails.tsinghua.edu.cn

About author: 73.20.-r; 02.60.Cb; 73.20.At

Cite this article:

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 2014 Chin. Phys. B 23 077301

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