Journal
APPLIED PHYSICS LETTERS
Volume 105, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4900549
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Funding
- Office of Science of the U.S. Department of Energy [DE-SC0004993, DE-AC02-05CH11231]
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BiVO4 is one of the most promising photoanodes for water-splitting applications. Similar to many d(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 BiVO4. 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 BiVO4 properties, including valence band maximum position, charge density, and atomic structural distortion. We find that many good properties of BiVO4 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. (C) 2014 AIP Publishing LLC.
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