Zn,Cd掺杂AlN电子结构的第一性原理计算

董玉成; 郭志友; 毕艳军; 林 竹

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Zn,Cd掺杂AlN电子结构的第一性原理计算

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- Zn,Cd掺杂AlN电子结构的第一性原理计算
- First-principles Calculation of AlN Electronic Structure by Doping with Zn and Cd
- 发光学报 2009年30卷第3期页码：314-320
- 作者机构：
  
  华南师范大学光电子材料与技术研究所
- 作者简介：
- 基金信息：
- DOI：
  中图分类号： O471.5
- 收稿：2008-06-30，
  
  修回：1900-1-2，
  
  网络首发：2009-06-30，
  
  纸质出版：2009-06-30
- 稿件说明：
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董玉成, 郭志友, 毕艳军, 等. Zn,Cd掺杂AlN电子结构的第一性原理计算[J]. 发光学报, 2009,30(3):314-320.

DONG Yu-cheng, GUO Zhi-you, BI Yan-jun, et al. First-principles Calculation of AlN Electronic Structure by Doping with Zn and Cd[J]. Chinese Journal of Luminescence, 2009, 30(3): 314-320.
董玉成, 郭志友, 毕艳军, 等. Zn,Cd掺杂AlN电子结构的第一性原理计算[J]. 发光学报, 2009,30(3):314-320. DOI：

DONG Yu-cheng, GUO Zhi-you, BI Yan-jun, et al. First-principles Calculation of AlN Electronic Structure by Doping with Zn and Cd[J]. Chinese Journal of Luminescence, 2009, 30(3): 314-320. DOI：

摘要

基于密度泛函理论(DFT)框架下的第一性原理的平面波超软赝势方法(USPP)

对Zn

Cd掺杂AlN的32原子超原胞体系进行了几何结构优化

从理论上给出了掺杂和非掺杂体系的晶体结构参数。计算了掺杂AlN晶体的结合能、电子态密度、差分电荷密度

并对计算结果进行了细致的分析。计算结果表明

Cd、Zn都可以提供很多的空穴态

是良好的p型掺杂剂

但是相对于Cd

Zn原子在AlN晶体中的溶解度更大

并且可以提供更多的空穴

有利于形成更好的p型电导。

Abstract

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references

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