The group III-V's semiconductor energy gaps predicted using the B3LYP hybrid functional

被引：157
|
作者：
Tomic, S. [1 ]
Montanari, B. [2 ]
Harrison, N. M. [1 ,3 ]
机构：
[1] STFC Daresbury Lab, Computat Sci & Engn Dept, Warrington WA4 4AD, Cheshire, England
[2] STFC Rutherford Appleton Lab, Computat Sci & Engn Dept, Didcot OX11 0QX, Oxon, England
[3] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England
来源：
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2008年 / 40卷 / 06期
关键词：
semiconductors; electronic structure; density functional theory;
D O I：
10.1016/j.physe.2007.10.022
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Details of the band gaps within semiconductor materials are of paramount importance to a wide range of technological applications. We present the results of an hybrid exchange, B3LYP, approximation to density functional theory for the band gaps of zinc-blend and wurtzite structured III-V materials. Agreement with experimentally derived band gaps at characteristic points in the first Brillouin zone is at least as good as that obtained with correlated calculations, perturbation theories and screened exchange functionals. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：2125 / 2127
页数：3
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