TY - JOUR
T1 - Band edge electronic structure of BiVO 4
T2 - Elucidating the role of the Bi s and V d orbitals
AU - Walsh, Aron
AU - Yan, Yanfa
AU - Huda, Muhammad N.
AU - Al-Jassim, Mowafak M.
AU - Wei, Su Huai
PY - 2009/2/10
Y1 - 2009/2/10
N2 - 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.
AB - 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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U2 - 10.1021/cm802894z
DO - 10.1021/cm802894z
M3 - Article
AN - SCOPUS:61949412642
SN - 0897-4756
VL - 21
SP - 547
EP - 551
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 3
ER -