We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) 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.

Gerosa, M., Bottani, C., Caramella, L., Onida, G., DI VALENTIN, C., Pacchioni, G. (2015). Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides. THE JOURNAL OF CHEMICAL PHYSICS, 143(13) [10.1063/1.4931805].

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

DI VALENTIN, CRISTIANA
Penultimo
;
PACCHIONI, GIANFRANCO
Ultimo
2015

Abstract

We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) 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.
Articolo in rivista - Articolo scientifico
Physics and Astronomy (all); Physical and Theoretical Chemistry
English
Gerosa, M., Bottani, C., Caramella, L., Onida, G., DI VALENTIN, C., Pacchioni, G. (2015). Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides. THE JOURNAL OF CHEMICAL PHYSICS, 143(13) [10.1063/1.4931805].
Gerosa, M; Bottani, C; Caramella, L; Onida, G; DI VALENTIN, C; Pacchioni, G
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/110781
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