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

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective （2VCu＋ Incu） CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of （2VCu＋ InCu） i...

Full description

Saved in:
Bibliographic Details
Published inChinese physics B Vol. 23; no. 7; pp. 661 - 666
Main Authors Tang, Fu-Ling, Liu, Ran, Xue, Hong-Tao, Lu, Wen-Jiang, Feng, Yu-Dong, Rui, Zhi-Yuan, Huang, Min
Format Journal Article
LanguageEnglish
Published 01.07.2014
Subjects
Atomic structure
CdS
CIGS
Copper indium gallium selenides
Density functional theory
ELECTRICAL PROPERTIES
Electronic properties
Fermi surfaces
INTERFACES
Lattices
LATTICES (CRYSTAL)
MATHEMATICAL ANALYSIS
Mathematical models
MOLECULAR STRUCTURE
Orbitals
PROPERTIES
SELENIDES
接口模型
晶格结构
电子性质
界面态
第一原理计算
第一性原理计算
Online AccessGet full text

Cover

More Information
Summary:Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective （2VCu＋ Incu） CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of （2VCu＋ InCu） 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 （2VCu＋InCu） interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.
Bibliography:Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective （2VCu＋ Incu） CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of （2VCu＋ InCu） 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 （2VCu＋InCu） interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.
11-5639/O4
first-principles calculation, CulnGaSe2/CdS, density of states, interface states
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/23/7/077301