The electronic structure of hydrated (001) surfaces is investigated using density-functional models. It is shown that adsorbed water molecules give rise to unoccupied electron states similar in localization and shape to wet-electron states recently reported for other oxide-water interfaces, and believed to serve as a preferred path for transfer of conduction electrons to the surface water molecules. Additionally, we found that chemisorbed water and hydrogen have donor levels in the band gap, and that chemisorbed hydrogen is oxidized and released in the presence of free holes. These gap states can serve as surface recombination centers in photoelectrochemical cells.
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Research Article| January 04 2011
Adsorbate-localized states at water-covered (100) surfaces
F. Le Formal;
S. Raghavan, A. Carvalho, F. Le Formal, N. Setter, S. Öberg, P. R. Briddon; Adsorbate-localized states at water-covered (100) surfaces. Appl. Phys. Lett. 3 January 2011; 98 (1): 012106. https://doi.org/10.1063/1.3529473
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