Walsh, A; Yan, Y; Huda, MN; Al-Jassim, MM; Wei, SH; (2009) Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals. CHEM MATER , 21 (3) 547 - 551. 10.1021/cm802894z.
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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.
|Title:||Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals|
|Keywords:||TOTAL-ENERGY CALCULATIONS, SOLAR HYDROGEN-PRODUCTION, WAVE BASIS-SET, VISIBLE-LIGHT, AB-INITIO, THIN-FILMS, PHOTOELECTROCHEMICAL DECOMPOSITION, PHOTOCATALYTIC ACTIVITY, ALPHA-PBO, WATER|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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