First principles study of optical properties of wurtzite ZnO with Mn-doping

被引：25

作者：

Chen Kun ^{[1
]}

Fan Guang-Han ^{[1
]}

Zhang Yong ^{[1
]}

机构：

[1] S China Normal Univ, Inst Optoelect Mat & Technol, Guangzhou 501631, Peoples R China

来源：

ACTA PHYSICA SINICA | 2008年 / 57卷 / 02期

关键词：

density functional theory; first-principles; pseudopotential methods; Mn-doped wurtzite ZnO;

D O I：

10.7498/aps.57.1054

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structures of pure and Mn-doped wurtzite ZnO have been calculated by first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory, and the structure change, bandstructure, density of state and the difference charge density were studied. The calculated results were revealed that Mn-doping changed the band gap of the films, which increased with the increase of the Mn content. Moreover, the absorbence in strong UV absorption band of ZnO increased too.

引用

页码：1054 / 1060

页数：7

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