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Abstract
Bismuth vanadate (BiVO4) is a promising material for photoelectrochemical water splitting and photocatalytic degradation of organic moieties. We evaluate the ionization potentials of the (010) surface termination of BiVO4 using first-principles simulations. The electron removal energy of the pristine termination (7.2 eV) validates recent experimental reports. The effect of water absorption on the ionization potentials is considered using static models as well as structures obtained from molecular dynamics simulations. Owing to the large molecular dipole of H2O, adsorption stabilizes the valence band edge (downward band bending), thereby increasing the ionization potentials. These results provide new understanding to the role of polar layers on complex oxide semiconductors, with importance for the design of efficient photoelectrodes for water splitting.
Original language | English |
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Pages (from-to) | 2379-2383 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry Letters |
Volume | 6 |
Issue number | 12 |
Early online date | 9 Jun 2015 |
DOIs | |
Publication status | Published - 18 Jun 2015 |
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Dive into the research topics of 'Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4'. Together they form a unique fingerprint.Projects
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Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
Raithby, P. (PI), Burrows, A. (CoI), Lewis, D. (CoI), Marken, F. (CoI), Parker, S. (CoI), Walsh, A. (CoI) & Wilson, C. (CoI)
Engineering and Physical Sciences Research Council
1/11/12 → 30/04/18
Project: Research council