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

Reference:

Walsh, A., Yan, Y., Huda, M. N., Al-Jassim, M. M. and Wei, S. H., 2009. Band edge electronic structure of BiVO(4): elucidating the role of the Bi s and V d orbitals. Chemistry of Materials, 21 (3), pp. 547-551.

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Official URL:

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

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.

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