First-principles study on electronic properties and lattice structures of WZ-ZnO/CdS interface

被引：22

作者：

Cheng, Yu-Wen ^{[1
]}

Tang, Fu-Ling ^{[1
]}

Xue, Hong Tao ^{[1
]}

Liu, Hong-Xia ^{[1
]}

Gao, Bo ^{[1
]}

Feng, Yu-Dong ^{[2
]}

机构：

[1] Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China

[2] Lanzhou Inst Phys, Sci & Technol Surface Engn Lab, Lanzhou 730000, Peoples R China

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2016年 / 45卷

基金：

中国国家自然科学基金;

关键词：

First-principles calculation; WZ-ZnO/CdS interface; Density of states; Interface bonding energy; Interface states; TOTAL-ENERGY CALCULATIONS; OPTICAL-PROPERTIES; CDS; STABILITY; ZNSE; ZNO;

D O I：

10.1016/j.mssp.2016.01.012

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

We theoretically investigated the lattice structure, interface bonding energy, optical absorption properties and electronic properties of WZ-ZnO (1 1 2)/CdS (1 1 0) interface from first-principles calculations. The interface lattice mismatch is less than 4.3%. The atomic bond lengths and atomic positions change slightly on the interface after relaxation. The WZ-ZnO (1 1 2)/CdS (1 1 0) interface has bonding energy about -0.61 J/m(2), suggesting that this interface can exist stably. Through analysis of the density of states, no interface state is found near the Fermi level. In addition, there are orbital hybridizations between different interfacial atoms, and these orbital hybridizations effectively enhance the bonding of Zn and S atoms, Cd and O atoms on the interface. By analysis of difference density charge and Bader charge, we find that electrons on the interface are largely redistributed and charges transport near the Fermi level which strengthen the adhesion of the interface. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：9 / 16

页数：8

共 36 条

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