Electronic structures and optical absorption of Cu/Mg doped AlN

被引：0

作者：

Xian, Jing-Jing ^{[1
]}

Wu, Zhi-Min ^{[1
]}

Deng, Jun-Quan ^{[1
]}

Yang, Lei ^{[1
]}

Cui, Yu-Ting ^{[1
]}

Hu, Ai-Yuan ^{[1
]}

Zhao, Ruo-Yu ^{[1
]}

Wang, Min-Di ^{[1
]}

机构：

[1] Chongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing

来源：

Gongneng Cailiao/Journal of Functional Materials | 2015年 / 46卷 / 08期

关键词：

Cu; Mg doped AlN; Electronic structure; First principles; Optical absorption;

D O I：

10.3969/j.issn.1001-9731.2015.08.008

中图分类号：

学科分类号：

摘要：

The geometrical structures of AlN, AlN:Cu, AlN:Mg, and AlN:Cu-Mg 32-atom super-cell was optimized by using the first principle density functional theory based on the full potential linearized augumented plane wave method and generalized gradient approximation. Electronic structure, energy band, density of states, optical properties and magnetic moments were calculated and discussed in detail. The results show that the AlN:Cu, AlN:Mg both were 100% spin injection and have half metal material properties. The Cu doped system has more stable half metal properties. AlN:Cu-Mg system produce the spin polarization impurity band in the deep energy gap, with metal attributes, improving the electrical conductivity of the system. The system of Cu doped AlN have maximum of magnetic and the system of Cu-Mg co-doped have minimum of magenetic. It was found that systerm of the introduction of impurity ions has obvious peak value in the complex refractive index and dielectric function function in low-energy by further analysis of the optical properties, which strengthen the absorption of low frequency electromagnetic wave. ©, 2015, Journal of Functional Materials. All right reserved.

引用

页码：08036 / 08041

页数：5

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