Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis

• Published in: Journal of physical chemistry. C Vol. 123; no. 33; pp. 20142 - 20151
• Main Authors: Liu, Taifeng, Zhao, Qianyu, Li, Can, Lyu, Yang, Dupuis, Michel
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 22.08.2019
• Subjects: bismuth; charge carrier polarons - stability - semiconductor - computational characterization; density functional theory; Electrical energy; Electronic structure polaron transport; electrons; Layers; MATERIALS SCIENCE; nanoparticles; oxidation; oxygen; photocatalysis; physical chemistry; physiological transport; Polaron; semiconductors; SOLAR ENERGY; thermodynamics; Thickness; Vacuum; vanadium

Selective charge separation among different crystal facets of a semiconductor is an intriguing phenomenon for which there is no firm and full theoretical foundation currently. In this work, we report on a density functional theory + U characterization of band alignment and electron and hole polaron...