Theoretical study on the structural and electronic properties of the reduced SnO₂(110) surface

The reduced SnO₂(110) surface has been investigated by using first-principles method with a slab model. By examining the vacancy formation energy of three kinds of reduced SnO₂(110) surfaces, the most energetically favorable defect surface is confirmed to be the surface with the coexistence of bridging and in-plane oxygen vacancies, which is different with the traditional model by only removing bridging oxygen. The results of band structure calculations indicate that the electronic structure of this defect surface is similar to the SnO surface.