First-principles study of the p-type doped InN

被引：11

作者：

Ding Shao-Feng ^{[1
]}

Fan Gruang-Han

Li Shu-Ti

Xiao Bing

机构：

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

[2] Xi An Jiao Tong Univ, Sch Mat Sci & Engn, Xian 710049, Peoples R China

来源：

ACTA PHYSICA SINICA | 2007年 / 56卷 / 07期

关键词：

InN; p-type doping; electronic structure; first-principles;

D O I：

10.7498/aps.56.4062

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The geometrical structure of Mg, Zn, Cd doped 32-atom supercell of InN was optimized using the ultra-soft pseudopotential method of total-energy plane wave based upon the density functional theory (DFT). Cell parameters of both doped and undoped cells were calculated theoretically. The binding energy, partial density of states, Mulliken charges, electron density differences of doped InN crystals were calculated and discussed in detail. The results revealed that compared with Zn and Cd, Mg substituting for In has the greatest solubility and yield more states of holes. So Mg is suitable for p-type doping of InN.

引用

页码：4062 / 4067

页数：6

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