Electronic structure of oxygen vacancies in TiO 2

Abstract

Using the scattering theoretical method, we have obtained the changes in the electronic structure induced by ideal vacancies or divacancies in titanium dioxide. No defect states are found in the gap. The creation of vacancy merely induced O- p derived resonances in the valence band and Ti- d derived resonances in the conduction band, due to the reduction of cation coordination. These conclusions are similar to those obtained for ideal TiO 2 surfaces.