The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study

被引：8
|
作者：
Bi Yan-Jun [1 ]
Guo Zhi-You [1 ]
Sun Hui-Qing [1 ]
Lin Zhu [1 ]
Dong Yu-Cheng [1 ]
机构：
[1] S China Normal Univ, Inst Optoelect Mat & Technol, Guangzhou 510631, Guangdong, Peoples R China
来源：
ACTA PHYSICA SINICA | 2008年 / 57卷 / 12期
关键词：
ZnO; first-principle; electronic structure; optical properties;
D O I：
10.7498/aps.57.7800
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The geometrical structures of pure ZnO and Co and Mn codoped 32-atom supercell of ZnO were optimized by using the ultrasoft pseudopotential method of total-energy plane wave based on the density functional theory. Band structure, density of states and optical properties were calculated and discussed in detail. The results revealed that the band gap of Co and Mn codoped ZnO are reduced and the absorption to ultraviolet visible light is obviously enhanced.
引用
收藏
页码：7800 / 7805
页数：6
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