期刊
SUPERLATTICES AND MICROSTRUCTURES
卷 85, 期 -, 页码 664-671出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2015.05.050
关键词
Semiconductors; Optical materials; Electronic structure; ab initio calculations
资金
- National Natural Science Foundation of China [U1304518]
- National Basic Research Program of China [2012C13921300]
Based on density functional theory, the electronic structure, formation energy and transition level of group V and VII atoms-doped SnS2 are investigated by means of first-principles methods. Numerical results show that the formation energy and transition level are dependent highly on the atom number in the periodic table. Group V atom substituting S atom has high formation energy and can create deep acceptor impurity level inside the band gap of SnS2. However, our calculations also show that group VII atom substituting S atom may serve as a promising n-type doping in the SnS2 due to its negative formation energy and shallow transition level under the Sn-rich growth conditions. (C) 2015 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据