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[1]虞 游,孙 健,赵国栋,等.Al掺杂ZnO电子结构及光学性质研究[J].成都信息工程大学学报,2016,(05):544-548.
　YU You,SUN Jian,ZHAO Guo-dong,et al.Study of the Electronic Structure and Optical Properties of ZnO Doped with Al[J].Journal of Chengdu University of Information Technology,2016,(05):544-548.
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Al掺杂ZnO电子结构及光学性质研究

成都信息工程大学学报[ISSN:1006-6977/CN:61-1281/TN] 卷: 期数: 2016年05期 页码: 544-548 栏目: 数理科学 出版日期: 2016-04-30
Title:
Study of the Electronic Structure and Optical Properties of ZnO Doped with Al
文章编号:
2096-1618(2016)05-0544-05
作者:
虞 游;  孙 健1;  赵国栋1;  郑小林1;  刘以良2
(1. 成都信息工程大学光电技术学院,四川 成都 610225; 2. 西南民族大学电气信息工程学院, 四川 成都 610041)
Author(s):
YU You1;  SUN Jian1;  ZHAO Guo-dong1;  ZHENG Xiao-lin1;  LIU Yi-liang2
(1. College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China; 2. School of Electrical & Information Engineering, Southwest University for Nationalities, Chengdu 610041, China)
关键词:
凝聚态物理;  光学性质;  密度泛函理论;  第一性原理;  掺杂;  电子结构
Keywords:
condensed matter physics;  optical properties;  density function theory;  first-principles;  doping;  electronic structure
分类号:
O472+.3
文献标志码:
A
摘要:
采用基于密度泛函理论的第一性原理赝势平面波方法计算未掺杂纤锌矿结构ZnO及掺杂摩尔分数分别为 12.5%Al和25%Al的纤锌矿ZnO,对掺杂前后晶体的能带结构、态密度及光学性质进行比较分析。计算结果表明:ZnO 掺杂Al后,费米能级上移并进入导带,电子由价带向导带跃迁的几率将增大; 由于Al掺杂的影响,吸收范围减小,吸 收强度降低; 随着Al掺杂量的增加,能量损失函数峰值逐渐增大,曲线总体向低能方向偏移。
Abstract:
The first principle plane-wave pseudopotential calculations based on density function theory used to determine the band structure, density of state and optical properties of pure wurtzite ZnO and ZnO doped with 125% and 25%(in mole)Al. The calculated results show that the Fermi levels of the ZnO doped with Al move up to the conductor band, and the probability increase when electrons transfer from the valence to the conduction band. Because of the effect of Al-doped, the absorption range is reduced and the absorption intensity is decreased. With Al doping concentration increasing, the peak value of the energy loss function is gradually increasing, and the curve is generally shifted to the low energy direction.

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备注/Memo

收稿日期:2015-09-22 基金项目:国家自然科学基金资助项目(11547224)

更新日期/Last Update: 2016-04-30