不同构型(In,Al)GaN合金发光机理的第一性原理研究

张玲玲; 张敏; 史俊杰; 贺勇; 安婷

doi:10.3788/fgxb20183904.0507

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不同构型(In,Al)GaN合金发光机理的第一性原理研究

材料合成及性能 | 更新时间：2020-08-12

- 不同构型(In,Al)GaN合金发光机理的第一性原理研究
- First-principles Study of The Light-emitting Mechanism on (In,Al)GaN Alloys with Different Configurations
- 发光学报 2018年39卷第4期页码：507-514
- 作者机构：
  
  1. 内蒙古师范大学物理与电子信息学院, 内蒙古呼和浩特 010022
  2. 北京大学物理学院, 人工微结构与介观物理国家重点实验室, 北京 100871
- 作者简介：
- 基金信息：
  
  国家自然科学基金（11364030，11474012）();内蒙古自然科学基金（2015MS0127）资助项目()
- DOI：10.3788/fgxb20183904.0507
  中图分类号： O472+.3
- 纸质出版日期：2018-4-5，
  
  网络出版日期：2017-10-25，
  
  收稿日期：2017-7-28，
  
  修回日期：2017-9-25，
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张玲玲, 张敏, 史俊杰等. 不同构型(In,Al)GaN合金发光机理的第一性原理研究[J]. 发光学报, 2018,39(4): 507-514

ZHANG Ling-ling, ZHANG Min, SHI Jun-jie etc. First-principles Study of The Light-emitting Mechanism on (In,Al)GaN Alloys with Different Configurations[J]. Chinese Journal of Luminescence, 2018,39(4): 507-514
张玲玲, 张敏, 史俊杰等. 不同构型(In,Al)GaN合金发光机理的第一性原理研究[J]. 发光学报, 2018,39(4): 507-514 DOI： 10.3788/fgxb20183904.0507.

ZHANG Ling-ling, ZHANG Min, SHI Jun-jie etc. First-principles Study of The Light-emitting Mechanism on (In,Al)GaN Alloys with Different Configurations[J]. Chinese Journal of Luminescence, 2018,39(4): 507-514 DOI： 10.3788/fgxb20183904.0507.

摘要

基于第一性原理的密度泛函理论，研究了纤锌矿（In，Al）GaN合金的4种构型（均匀、短链、小团簇、团簇-链共存模型）的电子结构和发光微观机理。结果表明，在InGaN合金中，短In-N-链和小In-N团簇都局域电子在价带顶（VBM）态。当小团簇与短链共存时，前者局域电子的能力明显强于后者，是辐射复合发光中心。然而，在AlGaN合金中，电子在VBM态的局域受短Al-N链和小Al-N团簇的影响并不显著。合金微观结构的不同会引起电子局域的改变，从而影响材料的发光性能，并对带隙和弯曲系数有重要影响。

Abstract

The electron structures and micromechanism of light emission on wurtzite (In

Al)GaN alloys with four configurations (uniform

short chain

small cluster and a combination of clusters and chains) were investigated based on first-principles density functional theory. The results show that the electrons of both short In-N-chain and small In-N clusters in InGaN alloy are localized at the valence band maximum (VBM) states. When the small cluster and the short chain coexist in the InGaN alloy

the former is much stronger than the latter in terms of the ability of electrons localization

and the small cluster is the radiative recombination luminescence center. However

in AlGaN alloy

the effect of the short Al-N-chain and the small Al-N clusters on the valence electrons localization at the VBM states is not remarkable. Microstructure difference of alloy can cause the change of the electronic localization

which affects the luminescence performance of the material

and the difference also has significant influence on the band gap and the bowing parameter.

关键词

第一性原理(InAl) GaN合金In团簇

Keywords

first principle(InAl) GaN alloysIn cluster

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