Band edge electronic structure of BiVO(4): elucidating the role of the Bi s and V d orbitals
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.
Related documents:This repository does not currently have the full-text of this item.
You may be able to access a copy if URLs are provided below. (Contact Author)
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.
|Creators||Walsh, A., Yan, Y., Huda, M. N., Al-Jassim, M. M. and Wei, S. H.|
|Uncontrolled Keywords||water, visible-light, wave basis-set, photoelectrochemical, decomposition, thin-films, alpha-pbo, solar hydrogen-production, photocatalytic activity, total-energy calculations, ab-initio|
|Departments||Faculty of Science > Chemistry|
Actions (login required)