Journal
CHEMISTRY OF MATERIALS
Volume 21, Issue 3, Pages 547-551Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cm802894z
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Funding
- U.S. Department of Energy (DOE) [DE-AC36-08GO28308]
- DOE [DE-AC02-05CH11231]
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We report the first-principles electronic structure of BiVO4, a promising photocatalyst for hydrogen generation. BiVO4 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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