Electron polarons in the subsurface layer of Mo/W-doped BiVO₄ surfaces.

ABSTRACT: Monoclinic BiVO₄ has been regarded as a promising photocatalyst for water splitting in recent years. In this research, the effects of Mo/W dopants near the surfaces of BiVO₄ on electron transport are investigated using first-principles calculations. We demonstrate that the additional electron introduced by Mo/W either in the bulk or near the surfaces forms a self-trapped small polaron. The polaron prefers to be localized on the transition metal ions in the subsurface layer when Mo/W is doped in the vicinity of the surfaces. The localized positions of polarons can be rationalized by the d-orbital energy levels of the transition metals and the variation of electrostatic potential. The concentrated electron polarons in the subsurface layer of BiVO₄ surfaces ca

SUBMITTER: Cen J 

PROVIDER: S-EPMC9059513 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature