Reduced SnO2 surfaces by first-principles calculations

Abstract

SnO 2 (110) and (101) surfaces with eleven different kinds of terminations for each are systematically investigated by a first-principles projector augmented wave method. Surface energies are discussed as a function of temperature and oxygen partial pressure. Atomic relaxations of the surfaces are then compared. In agreement with previous calculations, the stoichiometric (110) surface is the most stable surface at high oxygen chemical potentials (i.e., low temperature or high pressure). At lower oxygen chemical potentials, however, one of the reduced (101) surface terminations becomes energetically preferred. The other surface terminations are found to be less stable. This is consistent with recent thin-film experimental results.