过渡金属掺杂GaN的电子结构和光学性质理论研究

计算物理 ›› 2016, Vol. 33 ›› Issue (4): 490-498.

过渡金属掺杂GaN的电子结构和光学性质理论研究

董艳锋¹, 李英²

1. 曲阜师范大学物理工程学院, 山东曲阜 273165;
2. 河北工业大学材料学院, 天津 300130

收稿日期:2015-05-27 修回日期:2015-12-02 出版日期:2016-07-25 发布日期:2016-07-25
作者简介:董艳锋(1976-),女,博士,讲师,主要从事半导体材料光学及光电性质研究,E-mail:zzdongyf@163.com
基金资助:
国家自然科学基金（11204064），曲阜师范大学博士启动基金（2012052）和曲阜师范大学实验室开放课题（sk201404）资助项目

Theoretical Study on Electronic Structure and Optical Properties of GaN:TM(TM=V, Cr, Mn, Fe, Co, Ni)

DONG Yanfeng¹, LI Ying²

1. College of Physics and Engineering, Qufu Normal University, Qufu 273165, China;
2. School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, China

Received:2015-05-27 Revised:2015-12-02 Online:2016-07-25 Published:2016-07-25

摘要/Abstract

摘要： 采用基于密度泛函理论的第一性原理平面波赝势法计算不同过渡金属（V, Cr, Mn, Fe, Co, Ni）掺杂GaN的电子结构及光学性质，分析掺杂对电子结构及光学性质的影响.结果表明，过渡金属掺杂在GaN的禁带中引入杂质能带，除掺Fe体系外其它掺杂体系都表现为半金属性.除掺Fe和Ni体系在低能区没有出现光吸收外，其它体系均在低能区杂质能级处出现光吸收.

关键词: GaN, 过渡金属掺杂, 电子结构, 光学性质

Abstract: Electronic structure and optical properties of GaN systems doped with transition metals (GaN:TM, TM=V, Cr, Mn, Fe, Co, Ni) are studied with first-principles calculations. Influences of transition metals on electronic structure and optical properties are discussed. It shows that doped materials are direct semiconductors with half-metal property except Fe-doped material. Transition metal impurity introduces defect levels in energy gap of GaN, which is contributed by 3d electron states of transition metals. For GaN:V, Cr, Mn, Co, absorption peaks appear near defect level in low energy region. These peaks can be attributed to transiton between 3d electrons and N-2p electrons.

Key words: GaN, transition-metal-doped, electronic structure, optical property

中图分类号:

O469

董艳锋, 李英. 过渡金属掺杂GaN的电子结构和光学性质理论研究[J]. 计算物理, 2016, 33(4): 490-498.

DONG Yanfeng, LI Ying. Theoretical Study on Electronic Structure and Optical Properties of GaN:TM(TM=V, Cr, Mn, Fe, Co, Ni)[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(4): 490-498.

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