Band edge electronic structure of BiVO 4

Elucidating the role of the Bi s and V d orbitals

Aron Walsh, Yanfa Yan, Muhammad N. Huda, Mowafak M. Al-Jassim, Su Huai Wei

Research output: Contribution to journalArticle

402 Citations (Scopus)

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 languageEnglish
Pages (from-to)547-551
Number of pages5
JournalChemistry of Materials
Volume21
Issue number3
DOIs
Publication statusPublished - 2009 Feb 10

Fingerprint

Photocatalysts
Valence bands
Conduction bands
Oxides
Electronic structure
Hydrogen
Energy gap
Metals
Semiconductor materials
Electrons

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

Walsh, Aron ; Yan, Yanfa ; Huda, Muhammad N. ; Al-Jassim, Mowafak M. ; Wei, Su Huai. / Band edge electronic structure of BiVO 4 : Elucidating the role of the Bi s and V d orbitals. In: Chemistry of Materials. 2009 ; Vol. 21, No. 3. pp. 547-551.
@article{d09edb8c7cc14dfb9808339a12a3562e,
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.",
author = "Aron Walsh and Yanfa Yan and Huda, {Muhammad N.} and Al-Jassim, {Mowafak M.} and Wei, {Su Huai}",
year = "2009",
month = "2",
day = "10",
doi = "10.1021/cm802894z",
language = "English",
volume = "21",
pages = "547--551",
journal = "Chemistry of Materials",
issn = "0897-4756",
publisher = "American Chemical Society",
number = "3",

}

Band edge electronic structure of BiVO 4 : Elucidating the role of the Bi s and V d orbitals. / Walsh, Aron; Yan, Yanfa; Huda, Muhammad N.; Al-Jassim, Mowafak M.; Wei, Su Huai.

In: Chemistry of Materials, Vol. 21, No. 3, 10.02.2009, p. 547-551.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Band edge electronic structure of BiVO 4

T2 - Elucidating the role of the Bi s and V d orbitals

AU - Walsh, Aron

AU - Yan, Yanfa

AU - Huda, Muhammad N.

AU - Al-Jassim, Mowafak M.

AU - Wei, Su Huai

PY - 2009/2/10

Y1 - 2009/2/10

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.

UR - http://www.scopus.com/inward/record.url?scp=61949412642&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=61949412642&partnerID=8YFLogxK

U2 - 10.1021/cm802894z

DO - 10.1021/cm802894z

M3 - Article

VL - 21

SP - 547

EP - 551

JO - Chemistry of Materials

JF - Chemistry of Materials

SN - 0897-4756

IS - 3

ER -