第一性原理计算Cu-Cr共掺AlN稀磁半导体

计算物理 ›› 2016, Vol. 33 ›› Issue (1): 99-107.

第一性原理计算Cu-Cr共掺AlN稀磁半导体

王静, 樊聪, 邓军权, 毋志民, 刘畅, 范凤, 胡爱元, 崔玉亭

重庆师范大学物理与电子工程学院, 光电功能材料重庆市重点实验室, 重庆 401331

收稿日期:2014-11-07 修回日期:2015-04-06 出版日期:2016-01-25 发布日期:2016-01-25
通讯作者: 毋志民,E-mail:zmwu@cqnu.edu.cn
作者简介:王静(1990-),女,山西五台人,本科生,主要从事半导体功能材料的研究,E-mail:2440957357@qq.com
基金资助:
国家自然科学基金（61201119）、教育部科学技术重点项目（211152）、重庆市自然科学基金重点项目（cstc2013jjB0155）、重庆市基础与前沿研究计划项目（cstc2014jcyjA50005）、重庆市教委科研项目（KJ110634）和国家创新创业训练计划项目（201410637001）资助

First-principles Calculation of Cu-Cr Co-doped AlN Diluted Magnetic Semiconductors

WANG Jing, FAN Cong, DENG Junquan, WU Zhimin, LIU Chang, FAN Feng, HU Aiyuan, CUI Yuting

Chongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China

Received:2014-11-07 Revised:2015-04-06 Online:2016-01-25 Published:2016-01-25

摘要/Abstract

摘要： 采用基于密度泛函理论的第一性原理平面波超软赝势方法，结合广义梯度（GGA）近似对Cr单掺AlN和Cu-Cr共掺AlN的32原子超原胞体系进行几何结构优化，计算它们的晶格常数，能带结构，电子态密度以及光学性质.结果表明Cr单掺AlN和Cu-Cr共掺AlN均表现为半金属性质，带隙变窄，且Cu-Cr共掺体系自旋极化作用较Cr单掺强，材料表现出良好的铁磁性.共掺杂后，光吸收的范围增宽，体系对长波吸收加强，能量损失明显减小.

关键词: Cu-Cr共掺AlN, 第一性原理, 电子结构, 光学性质

Abstract: Geometrical structures of Cr doped and Cu-Cr co-doped 32-atoms supercell of AlN were optimized with first principles density functional based on full potential augumented plane waves and generalized gradient approximation (GGA). Lattice constant, band structure, electronic density and optical properties were calculated. It indicates that Cr-doped and Cu-Cr co-doped AlN are both half metallic, their band gaps become narrower. Cu-Cr co-doped AlN system has stronger spin polarization effect than Cr doped, and exhibits fine ferromagnetic. Range of optical absorption becomes broader with doping. Co-doping enhances long-wave absorption and energy loss decreases obviously.

Key words: Cu-Cr co-doped AlN, first-principles, electronic structures, optical properties

中图分类号:

O472
O469

王静, 樊聪, 邓军权, 毋志民, 刘畅, 范凤, 胡爱元, 崔玉亭. 第一性原理计算Cu-Cr共掺AlN稀磁半导体[J]. 计算物理, 2016, 33(1): 99-107.

WANG Jing, FAN Cong, DENG Junquan, WU Zhimin, LIU Chang, FAN Feng, HU Aiyuan, CUI Yuting. First-principles Calculation of Cu-Cr Co-doped AlN Diluted Magnetic Semiconductors[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(1): 99-107.

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