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

OAI: oai:purehost.bath.ac.uk:openaire_cris_publications/10700597-d365-4dc1-9163-9f7aecb16918 • DOI: https://doi.org/10.1063/1.3593012

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.