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Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides.

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides.

Authors :
Gerosa, Matteo
Bottani, Carlo Enrico
Caramella, Lucia
Onida, Giovanni
Di Valentin, Cristiana
Pacchioni, Gianfranco
Source :
Journal of Chemical Physics; 2015, Vol. 143 Issue 13, p1-9, 9p, 1 Chart, 4 Graphs
Publication Year :
2015

Abstract

We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO<subscript>2</subscript>, monoclinic WO<subscript>3</subscript>, and tetragonal ZrO<subscript>2</subscript>) using a recently proposed hybrid density-functional method in which the fraction of exact exchange is material-dependent but obtained ab initio in a self-consistent scheme. In particular, we calculate charge-transition levels relative to the oxygen-vacancy defect and compare computed optical and thermal excitation/emission energies with the available experimental results, shedding light on the underlying excitation mechanisms and related materials properties. We find that this novel approach is able to reproduce not only ground-state properties and band structures of perfect bulk oxide materials but also provides results consistent with the optical and electrical behavior observed in the corresponding substoichiometric defective systems. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
143
Issue :
13
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
110259695
Full Text :
https://doi.org/10.1063/1.4931805