The nature of electron lone pairs in BiVO4

D. J. Payne; M. D.M. Robinson; R. G. Egdell; A. Walsh; J. McNulty; K. E. Smith; L. F.J. Piper

doi:10.1063/1.3593012

The nature of electron lone pairs in BiVO₄

D. J. Payne, M. D.M. Robinson, R. G. Egdell, A. Walsh, J. McNulty, K. E. Smith, L. F.J. Piper

Department of Physics

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

89 Scopus citations

Abstract

The electronic structure of BiVO₄ has been studied by x-ray photoelectron, x-ray absorption, and x-ray emission spectroscopies, in comparison with density functional theory calculations. Our results confirm both the direct band gap of 2.48 eV and that the Bi 6s electrons hybridize with O 2p to form antibonding "lone pair" states at the top of the valence band. The results highlight the suitability of combining s₂ and d₀ cations to produce photoactive ternary oxides.

Original language	English
Article number	212110
Journal	Applied Physics Letters
Volume	98
Issue number	21
DOIs	https://doi.org/10.1063/1.3593012
State	Published - 23 May 2011

Bibliographical note

Funding Information:
The NSLS is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. D.J.P. acknowledges the support by the U.K. Royal Society (Research Grant No. RG080399) and the award of a Junior Research Fellowship by Christ Church, University of Oxford. L.F.J.P. acknowledges support from the Faculty/Student Research Support Program at the NSLS, and start-up funds from Binghamton University. The Boston University program is supported in part by the Department of Energy under Contract No. DE-FG02-98ER45680. The NCESS facility at Daresbury Laboratory is supported by EPSRC under Grant No. EP-E025722-1.

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10.1063/1.3593012

Cite this

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title = "The nature of electron lone pairs in BiVO4",

abstract = "The electronic structure of BiVO4 has been studied by x-ray photoelectron, x-ray absorption, and x-ray emission spectroscopies, in comparison with density functional theory calculations. Our results confirm both the direct band gap of 2.48 eV and that the Bi 6s electrons hybridize with O 2p to form antibonding {"}lone pair{"} states at the top of the valence band. The results highlight the suitability of combining s2 and d0 cations to produce photoactive ternary oxides.",

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AU - Walsh, A.

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AU - Smith, K. E.

AU - Piper, L. F.J.

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