A comparison of the electronic and optical properties of zinc-blende, rocksalt and wurtzite AlN: A DFT study

被引：54

作者：

Jiao, Zhao-Yong ^{[1
]}

Ma, Shu-Hong ^{[1
]}

Yang, Ji-Fei ^{[1
]}

机构：

[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Henan, Peoples R China

来源：

SOLID STATE SCIENCES | 2011年 / 13卷 / 02期

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; Optical properties; Electronic structure; Zinc-blende; Wurtzite and rocksalt AlN; III-V NITRIDES; STRUCTURAL PHASE-TRANSITION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; ALUMINUM NITRIDE; BAND PARAMETERS; PRESSURE; AIN; GAN; BN;

D O I：

10.1016/j.solidstatesciences.2010.11.030

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic and optical properties of zinc-blende, rocksalt and wurtzite AlN are studied based on the first-principles calculations. The optical properties, including the complex dielectric function, optical reflectivity, refractive index, extinction coefficient, absorption efficient and electron energy loss, are discussed for radiation up to 40 eV by analysis of the energy band structures and density of states calculated. The common trends and the differences between the three structures of AlN are presented. Calculated optical properties indicate that AlN can serve as shielding devices for ultraviolet radiation. Crown Copyright (c) 2010 Published by Elsevier Masson SAS. All rights reserved.

引用

页码：331 / 336

页数：6

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