First-principles study of Ag-based p-type doping difficulty in ZnO

被引：87
作者：
Wan, Qixin [1 ]
Xiong, Zhihua [1 ]
Dai, Jiangnan [1 ]
Rao, Jianping [1 ]
Jiang, Fengyi [1 ]
机构：
[1] Nanchang Univ, Educ Minist, Engn Res Ctr Luminescent Mat & Dev, Nanchang 330047, Peoples R China
来源：
OPTICAL MATERIALS | 2008年 / 30卷 / 06期
关键词：
ZnO; Ag; first-principles; electronic structure;
D O I：
10.1016/j.optmat.2007.02.051
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the geometric structure, the formation energy of impurities and the electronic structure of ZnO doped with Ag. The calculated conclusions show that the O-rich condition is better for p-type doping than the Zn-rich condition. The Ag dopant prefers to occupy the substitutional Zn site, which results in a deep acceptor. Furthermore, self-compensation via Ag-i, doping by Ag is almost impossible. It is also found that our results are in good agreement with other calculated and experimental results. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：817 / 821
页数：5
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