Electronic structure of III-V’s semiconductors from B3LYP and PBE0 functionals
File(s)
Published version
Author(s)
Tomic, S
Harrison, NM
Type
Conference Paper
Abstract
Details of the band gaps within semiconductor materials are of paramount importance to a wide range of technological applications. We present the results of two hybrid exchange, B3LYP and PBE0, approximations 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. Using experimental lattice constancies for unite cells we conclude that B3LYP functional provides results on energy gaps that are close to experimental values than with PBE0.
Version
Published version
Editor(s)
Caldas, MJ
Studart, N
Date Issued
2010
Citation
2010, pp.65-66
ISBN
978-0-7354-0736-7
Publisher
American Institute of Physics
Source Title
29th International Conference on the Physics of Semiconductors
Start Page
65
End Page
66
Copyright Statement
Copyright © 2010 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Source
29th International Conference on the Physics of Semiconductors
Source Place
Rio de Janeiro, Brazil
Publication Status
Published
Start Date
2008-07-27
Finish Date
2008-08-01
Coverage Spatial
Rio de Janeiro, Brazil