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Theory of the condensed stateD 1000 Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V

d Orbitals. — The electronic structure of the title compound, a promising photocata-lyst for hydrogen generation, is characterized by DFT band structure computations. BiVO4 is a direct band gap semiconductor due to coupling between V 3d, O 2p, and Bi 6p states, while interactions between Bi 6s and O 2p states result in an upward disper-sion of the valence band at the zone boundary. Implications for the design of ambipolar metal oxides are discussed. — (WALSH*, A.; YAN, Y.; HUDA, M. N.; AL-JASSIM, M. M.; WEI, S.-H.; Chem. Mater. 21 (2009) 3, 547-551; Natl. Renewable Energy Lab., Golden, CO 80401, USA; Eng.) — W. Pewestorf

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