Ag-S共掺杂AlN电子结构和光学性质的第一性原理研究

计算物理 ›› 2017, Vol. 34 ›› Issue (4): 475-482.

Ag-S共掺杂AlN电子结构和光学性质的第一性原理研究

袁娣^1,2, 黄多辉^1,2, 杨俊升¹

1. 计算物理四川省高等学校重点实验室, 四川宜宾 644007;
2. 宜宾学院物理与电子工程学院, 四川宜宾 644007

收稿日期:2016-05-10 修回日期:2016-10-10 出版日期:2017-07-25 发布日期:2017-07-25
作者简介:袁娣(1979-),女,研究生,副教授,主要从事原子分子物理学研究,E-mail:yuandi19792000@sina.cn
基金资助:
四川省教育厅科研基金（13ZA0198）、宜宾学院计算物理四川省高等学校重点实验室开放课题基金（JSWL2014KF04）、宜宾市重点科技（2012SF034）资助项目

First-Principles Study of Electronic Structure and Optical Properties of Ag, S Codoped AlN

YUAN Di^1,2, HUANG Duohui^1,2, YANG Junsheng¹

1. Computational Physics Key Laboratory of Sichuan Province, YiBin University, YiBin 644007, China;
2. Department of Physics and Electronic Engineering, YiBin University, YiBin 644007, China

Received:2016-05-10 Revised:2016-10-10 Online:2017-07-25 Published:2017-07-25

摘要/Abstract

摘要： 用第一性原理平面波赝势方法对纯AlN和Ag-S共掺杂AlN的结合能、电子结构和光学性质进行计算分析.结果表明：施主杂质S原子的引入可以有效增加受主杂质Ag原子在AlN中的掺杂浓度，降低受主能级，对受主Ag原子起到了激活的作用，Ag-S共掺杂有助于实现高效的p型AlN.体系掺杂后的介电函数虚部和光吸收谱分别在低能区出现新的峰，其吸收边向低能方向偏移，增强了体系对低频电磁波的吸收.

关键词: 第一性原理, Ag-S共掺杂AlN, 电子结构, 光学性质

Abstract: Binding energy, electronic structure and optical properties of pure AlN and Ag, S codoping AlN were calculated with first-principles ultrasoft pseudopotential approach of plane wave based upon density functional theory.It shows that concentration of doping Ag atoms can be increased in AlN and acceptor level becomes shallower by introduction of S atoms. Acceptor Ag atoms play an important role in activating. So Ag, S codoping AlN is expected as an efficient means of p-type doping.Imaginary part of dielectric function and optical absorption spectrum of the doping system show a new peak in low energy region.And absorption edge extends to low energy. Doping system enhances low frequency electromagnetic wave absorption.

Key words: first-principles, Ag-S codoped AlN, electronic structure, optical properties

中图分类号:

O469
O472

袁娣, 黄多辉, 杨俊升. Ag-S共掺杂AlN电子结构和光学性质的第一性原理研究[J]. 计算物理, 2017, 34(4): 475-482.

YUAN Di, HUANG Duohui, YANG Junsheng. First-Principles Study of Electronic Structure and Optical Properties of Ag, S Codoped AlN[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(4): 475-482.

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