Band edge electronic structure of BiVO(4): elucidating the role of the Bi s and V d orbitals

Aron Walsh; Y Yan; M N Huda; M M Al-Jassim; S H Wei

doi:10.1021/cm802894z

Band edge electronic structure of BiVO(4): elucidating the role of the Bi s and V d orbitals

Aron Walsh, Y Yan, M N Huda, M M Al-Jassim, S H Wei

Department of Chemistry

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

711 Citations (SciVal)

Abstract

We report the first-principles electronic structure of BiVO(4), a promising photocatalyst for hydrogen generation. BiVO(4) is found to be a direct band gap semiconductor, despite having band extrema away from the Brillouin zone center. Coupling between Bi 6s and O 2p forces an upward dispersion of the valence band at the zone boundary; however, a direct gap is maintained via coupling between V 3d, O 2p, and Bi 6p, which lowers the conduction band minimum. These interactions result in symmetric hole and electron masses. Implications for the design of ambipolar metal oxides are discussed.

Original language	English
Pages (from-to)	547-551
Number of pages	5
Journal	Chemistry of Materials
Volume	21
Issue number	3
DOIs	https://doi.org/10.1021/cm802894z
Publication status	Published - 2009

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This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

water
visible-light
wave basis-set
photoelectrochemical
decomposition
thin-films
alpha-pbo
solar hydrogen-production
photocatalytic activity
total-energy calculations
ab-initio

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10.1021/cm802894z

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title = "Band edge electronic structure of BiVO(4): elucidating the role of the Bi s and V d orbitals",

abstract = "We report the first-principles electronic structure of BiVO(4), a promising photocatalyst for hydrogen generation. BiVO(4) is found to be a direct band gap semiconductor, despite having band extrema away from the Brillouin zone center. Coupling between Bi 6s and O 2p forces an upward dispersion of the valence band at the zone boundary; however, a direct gap is maintained via coupling between V 3d, O 2p, and Bi 6p, which lowers the conduction band minimum. These interactions result in symmetric hole and electron masses. Implications for the design of ambipolar metal oxides are discussed.",

keywords = "water, visible-light, wave basis-set, photoelectrochemical, decomposition, thin-films, alpha-pbo, solar hydrogen-production, photocatalytic activity, total-energy calculations, ab-initio",

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year = "2009",

doi = "10.1021/cm802894z",

language = "English",

volume = "21",

pages = "547--551",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "American Chemical Society",

number = "3",

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TY - JOUR

T1 - Band edge electronic structure of BiVO(4): elucidating the role of the Bi s and V d orbitals

AU - Walsh, Aron

AU - Yan, Y

AU - Huda, M N

AU - Al-Jassim, M M

AU - Wei, S H

PY - 2009

Y1 - 2009

N2 - We report the first-principles electronic structure of BiVO(4), a promising photocatalyst for hydrogen generation. BiVO(4) is found to be a direct band gap semiconductor, despite having band extrema away from the Brillouin zone center. Coupling between Bi 6s and O 2p forces an upward dispersion of the valence band at the zone boundary; however, a direct gap is maintained via coupling between V 3d, O 2p, and Bi 6p, which lowers the conduction band minimum. These interactions result in symmetric hole and electron masses. Implications for the design of ambipolar metal oxides are discussed.

AB - We report the first-principles electronic structure of BiVO(4), a promising photocatalyst for hydrogen generation. BiVO(4) is found to be a direct band gap semiconductor, despite having band extrema away from the Brillouin zone center. Coupling between Bi 6s and O 2p forces an upward dispersion of the valence band at the zone boundary; however, a direct gap is maintained via coupling between V 3d, O 2p, and Bi 6p, which lowers the conduction band minimum. These interactions result in symmetric hole and electron masses. Implications for the design of ambipolar metal oxides are discussed.

KW - water

KW - visible-light

KW - wave basis-set

KW - photoelectrochemical

KW - decomposition

KW - thin-films

KW - alpha-pbo

KW - solar hydrogen-production

KW - photocatalytic activity

KW - total-energy calculations

KW - ab-initio

UR - https://www.scopus.com/pages/publications/61949412642

UR - http://dx.doi.org/10.1021/cm802894z

U2 - 10.1021/cm802894z

DO - 10.1021/cm802894z

M3 - Article

SN - 0897-4756

VL - 21

SP - 547

EP - 551

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 3

ER -

Band edge electronic structure of BiVO(4): elucidating the role of the Bi s and V d orbitals

Abstract

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