Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals | Zendy

Aron Walsh | Zendy; Yanfa Yan | Zendy; Muhammad N. Huda | Zendy; Mowafak AlJassim | Zendy; SuHuai Wei | Zendy

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Band Edge Electronic Structure of BiVO₄: Elucidating the Role of the Bi s and V d Orbitals

Author(s) -

Aron Walsh,

Yanfa Yan,

Muhammad N. Huda,

Mowafak AlJassim,

SuHuai Wei

Publication year - 2009

Publication title -

chemistry of materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.741

H-Index - 375

eISSN - 1520-5002

pISSN - 0897-4756

DOI - 10.1021/cm802894z

Subject(s) - brillouin zone , electronic structure , electronic band structure , band gap , direct and indirect band gaps , condensed matter physics , atomic orbital , materials science , ambipolar diffusion , semimetal , semiconductor , electron , molecular physics , chemistry , physics , optoelectronics , quantum mechanics

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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