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Title: Surface structure and hole localization in bismuth vanadate: A first principles study

The monoclinic and tetragonal phases of bismuth vanadate (BiVO{sub 4}) have been found to exhibit significantly different photocatalytic activities for water splitting. To assess a possible surface effect on the phase-dependent behavior, we calculate and compare the geometries and electronic structures of the monoclinic and tetragonal BiVO{sub 4} (001) surfaces using hybrid density functional theory. The relaxed atomic configurations of these two surfaces are found to be nearly identical, while an excess hole shows a relatively stronger tendency to localize at the surface than the bulk in both phases. Possible factors for the phase-dependent photocatalytic activity of BiVO{sub 4} are discussed.
Authors:
;  [1]
  1. Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712 (United States)
Publication Date:
OSTI Identifier:
22217966
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 103; Journal Issue: 13; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BISMUTH; BISMUTH COMPOUNDS; CONFIGURATION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; GEOMETRY; HOLES; MONOCLINIC LATTICES; PHOTOCATALYSIS; SURFACES; WATER