Abstract
The electronic structure of the stoichiometric and reduced SnO2 (110) surfaces is studied with first-principles calculations. Calculations are carried out with two complementary self-consistent ab initio–DFT–GGA methods. Surface relaxation is considered, where the most prominent feature turns out to be the surface layer in-plane oxygen displacement of the reduced surface outwards, about 0.4 Å with respect to the surface layer tin atoms. The electronic structure of the relaxed surfaces is considered in terms of atomic orbitals and rehybridization, and the surface band structure. The bands are flat at the stoichiometric surface, but strong dispersion occurs at the reduced surface. The dispersion results in electronic levels into the band gap, which have also been experimentally observed.
Published Version
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