The nature of electron lone pairs in BiVO4

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

Department of Chemistry

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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 s(2) and d(0) 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
Publication status	Published - 23 May 2011

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10.1063/1.3593012

Walsh_APL_2011_98_21_212110.pdf
Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in: Payne, D. J., Robinson, M. D. M., Egdell, R. G., Walsh, A., McNulty, J., Smith, K. E. and Piper, L. F. J., 2011. The nature of electron lone pairs in BiVO4. Applied Physics Letters, 98 (21), 212110 and may be found at http://dx.doi.org/10.1063/1.3593012
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AU - Robinson, M D M

AU - Egdell, R G

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AU - Smith, K E

AU - Piper, L F J

PY - 2011/5/23

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N2 - 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 s(2) and d(0) cations to produce photoactive ternary oxides.

AB - 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 s(2) and d(0) cations to produce photoactive ternary oxides.

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The nature of electron lone pairs in BiVO4

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The nature of electron lone pairs in BiVO4

Abstract

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High Performance Computing (HPC) Facility

Raman confocal microscope RENISHAM INVIA

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