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• W2009184047 abstract "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." @default.
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• W2009184047 date "2009-01-14" @default.
• W2009184047 modified "2023-10-09" @default.
• W2009184047 title "Band Edge Electronic Structure of BiVO₄: Elucidating the Role of the Bi s and V d Orbitals" @default.
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• W2009184047 doi "https://doi.org/10.1021/cm802894z" @default.
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