Surface structure and hole localization in bismuth vanadate: A first principles study

Kyoung E. Kweon; Gyeong S. Hwang

doi:10.1063/1.4822270

Surface structure and hole localization in bismuth vanadate: A first principles study

Kyoung E. Kweon, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

The monoclinic and tetragonal phases of bismuth vanadate (BiVO₄) have been found to exhibit significantly different photocatalytic activities for water splitting. To assess a possible surface effect on the phase-dependent behavior, we calculate and compare the geometries and electronic structures of the monoclinic and tetragonal BiVO₄ (001) surfaces using hybrid density functional theory. The relaxed atomic configurations of these two surfaces are found to be nearly identical, while an excess hole shows a relatively stronger tendency to localize at the surface than the bulk in both phases. Possible factors for the phase-dependent photocatalytic activity of BiVO₄ are discussed.

Original language	English
Article number	131603
Journal	Applied Physics Letters
Volume	103
Issue number	13
DOIs	https://doi.org/10.1063/1.4822270
State	Published - 23 Sep 2013

Bibliographical note

Funding Information:
We would like to thank the R. A. Welch Foundation (F-1535) and the National Science Foundation (DMR-1122603) for financial support, and the Texas Advanced Computing Center for use of their computing resources. Helpful discussions with William A. Goddard III are also greatly acknowledged.

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abstract = "The monoclinic and tetragonal phases of bismuth vanadate (BiVO4) have been found to exhibit significantly different photocatalytic activities for water splitting. To assess a possible surface effect on the phase-dependent behavior, we calculate and compare the geometries and electronic structures of the monoclinic and tetragonal BiVO4 (001) surfaces using hybrid density functional theory. The relaxed atomic configurations of these two surfaces are found to be nearly identical, while an excess hole shows a relatively stronger tendency to localize at the surface than the bulk in both phases. Possible factors for the phase-dependent photocatalytic activity of BiVO4 are discussed.",

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AB - The monoclinic and tetragonal phases of bismuth vanadate (BiVO4) have been found to exhibit significantly different photocatalytic activities for water splitting. To assess a possible surface effect on the phase-dependent behavior, we calculate and compare the geometries and electronic structures of the monoclinic and tetragonal BiVO4 (001) surfaces using hybrid density functional theory. The relaxed atomic configurations of these two surfaces are found to be nearly identical, while an excess hole shows a relatively stronger tendency to localize at the surface than the bulk in both phases. Possible factors for the phase-dependent photocatalytic activity of BiVO4 are discussed.

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Surface structure and hole localization in bismuth vanadate: A first principles study

Abstract

Bibliographical note

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