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Title: The role of the isolated 6s states in BiVO{sub 4} on the electronic and atomic structures

BiVO{sub 4} is one of the most promising photoanodes for water-splitting applications. Similar to many d{sup 10} materials, where the full-shell d electrons are not directly involved in the bonding, the Bi 6s electrons form isolated low-energy bands in BiVO{sub 4}. By systematically altering the energy of the Bi 6s states, we find direct evidences that the isolated s states, through the s-p coupling, affect the BiVO{sub 4} properties, including valence band maximum position, charge density, and atomic structural distortion. We find that many good properties of BiVO{sub 4} for water splitting are related to the s-p coupling due to the existence of Bi 6s states. Based on this understanding, we propose that alloying Bi with Sb can enhance these properties, and hence improve the water-splitting efficiency.
Authors:
;  [1]
  1. Joint Center for Artificial Photosynthesis and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
Publication Date:
OSTI Identifier:
22310652
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BISMUTH COMPOUNDS; CHARGE DENSITY; COUPLING; EFFICIENCY; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY LEVELS; PHOTOANODES; S STATES; VALENCE; VANADATES; WATER