First-principle calculation of nitrogen-doped p-type ZnO

被引：20

作者：

Chen Kun ^{[1
]}

Fan Guang-Han ^{[1
]}

Zhang Yong ^{[1
]}

Ding Shao-Feng ^{[1
]}

机构：

[1] S China Normal Univ, Inst Optoelect Mat & Technol, Guangzhou 510631, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2008年 / 24卷 / 01期

关键词：

density functional theory; first-principle; ultrasoft pseudopotential method; N-doped wurtzite ZnO;

D O I：

10.3866/PKU.WHXB20080111

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structures of pure and N-doped wurtzite ZnO were calculated using first-principle ultrasoft pseudo-potential approach of the plane wave based upon the density functional theory, and the structure change, bandstructure, density of state, the difference charge density, and the influence of p-type ZnO by H atom and N-2 molecule were studied.

引用

页码：61 / 66

页数：6

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