Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals
Chemistry of Materials2009Vol. 21(3), pp. 547–551
Citations Over TimeTop 1% of 2009 papers
Abstract
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. © 2009 American Chemical Society.
Related Papers
- → The band structure of the quasi-one-dimensional layered semiconductor TiS3(001)(2018)52 cited
- → Empirical tight-binding model for the electronic structure of dilute GaNAs alloys(2003)47 cited
- → Electronic reconstruction forming a C2-symmetric Dirac semimetal in Ca3Ru2O7(2021)13 cited
- → The Electronic Structure of CdO I. The Energy‐Band Structure (APW Method)(1968)54 cited
- → Energy Band Structure(1980)