Lattice structures and electronic properties of WZ-CuInSe/WZ-CdS interface from first-principles calculations

Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS （100）/WZ-CdS （100） interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-Cd...

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Bibliographic Details
Published in中国物理B：英文版 Vol. 25; no. 12; pp. 207 - 216
Main Author 柳红霞 汤富领 薛红涛 张宇 程育汶 冯煜东
Format Journal Article
LanguageEnglish
Published 2016
Subjects
CuInSe
密度泛函理论
接口
晶格结构
电子性质
第一原理计算
第一性原理计算
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Summary:Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS （100）/WZ-CdS （100） interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are -0.481 J/m2 （bi-layer terminated interface） and -0.677 J/m2 （monolayer terminated interface）. Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.
Bibliography:first-principles calculation, WZ-CIS/WZ-CdS interface, density of states, interface bonding en-ergy, interface states
Hong-Xia Liu, Fu-Ling Tang, Hong-Tao Xue, Yu Zhang, Yu-Wen Cheng, and Yu-Dong Feng（1 State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China 2 Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China）
11-5639/O4
Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS （100）/WZ-CdS （100） interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are -0.481 J/m2 （bi-layer terminated interface） and -0.677 J/m2 （monolayer terminated interface）. Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.
ISSN:1674-1056
2058-3834