Structural, Electronic and Optical Properties of Te-Doped GaAs Nanowires： the First Principles Study  

作　　者：兰子平 魏相海 王海峰 李权 高涛 

机构地区：[1]College of Chemistry and Chemical Engineering, Neijiang Normal University [2]College of Chemistry and Material Science, Sichuan Normal University [3]Institute of Atomic and Molecular Physics, Sichuan University

出　　处：《Chinese Journal of Structural Chemistry》2016年第7期993-1001,共9页结构化学（英文）

基　　金：supported by the Open Fund of State Key Laboratory of Information Photonics and Optical Communications(Beijing University of Posts and Telecommunications,China,No.2012LF1003);the Research Foundation of Education Bureau of Sichuan Province(No.16ZA0316)

摘　　要：The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.

关 键 词：GaAs nanowires electronic structure optical properties density functional theory 

分 类 号：TB383.1[一般工业技术—材料科学与工程] O611.3[理学—无机化学]