First-principles calculation of electronic structures and optical properties of wurtzite InxAl1-xN alloys

被引：20

作者：

Chen, Q. Y. ^{[1
,2
]}

Xu, M. ^{[1
,2
]}

Zhou, H. P. ^{[1
,2
]}

Duan, M. Y. ^{[1
,2
]}

Zhu, W. J. ^{[1
,2
,3
]}

He, H. L. ^{[1
,2
,3
]}

机构：

[1] Sichuan Normal Univ, Inst Solid State Phys, Lab Low Dimens Struct Phys, Chengdu 610068, Peoples R China

[2] Sichuan Normal Univ, Sch Phys & Elect Engn, Lab Low Dimens Struct Phys, Chengdu 610068, Peoples R China

[3] China Acad Engn Phys, Inst Fluid Phys, Key Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2008年 / 403卷 / 10-11期

关键词：

density functional theory (DFT); electronic structures; optical property; wurtzite; InxAl1-xN alloy;

D O I：

10.1016/j.physb.2007.09.087

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structures and optical properties of wurtzite InxAl1-xN have been calculated using a first-principles self-consistent method. The calculated lattice constants and band gap bowing parameter are in good agreement with the experimental results and/or values given by other calculation methods. It is interestingly found that the peaks of total density of states (TDOS) in the conduction band have a tendency of shifting to the lower energy as In concentration increases in InxAl1-xN; while in the deep valence band, the peak splits into three peaks. The optical properties such as the dielectric function, reflectivity, absorption coefficient, refractive index, and electron energy-loss function are also presented. The main peak in imaginary part of dielectric function spectrum, the absorption edge and the peak in L(omega) spectrum are found to have a remarkable red-shift as In mole fraction increases. Furthermore, the optical properties of wurtzite InxAl1-xN are discussed based on the band structures and density of states (DOS) analysis. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：1666 / 1672

页数：7

共 37 条

[1] Density-functional theory band gap of wurtzite InN [J].