Adsorbate-localized states at water-covered (100) SrTiO[sub 3] surfaces

The electronic structure of hydrated SrTiO3 (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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3529473]