Investigation on the broadening of band gap of wurtzite ZnO by Mg-doping

被引：38

作者：

Jin Xi-Lan ^{[1
]}

Lou Shi-Yun ^{[1
]}

Kong De-Guo ^{[1
]}

Li Yun-Cai ^{[1
]}

Du Zu-Liang ^{[1
]}

机构：

[1] Henan Univ, Lab Special Funct Mat, Kaifeng 475001, Peoples R China

来源：

ACTA PHYSICA SINICA | 2006年 / 55卷 / 09期

关键词：

density functional theory; pseudopotential methods; Mg-doped wurtzite ZnO;

D O I：

10.7498/aps.55.4809

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structure of pure and Mg-doped wurtzite ZnO has been investigated by using first-principles ultrasoft pseudopotential method in the generalized gradient approximation. The calculation indicates that the band gap of ZnO broadens with increasing Mg-doping concentrations. Our work shows that the bottom of conduction band is determined by the Zn 4s electron states which can shift to a higher energy due to Mg-doping.

引用

页码：4809 / 4815

页数：7

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