The electronic structures of the thin films of InVO 4 and TiO 2 by first principles calculations

Abstract

InVO 4 has aroused much interest because of its photo-catalytic property in the visible light range. Experimentally, it is hard to unravel the microscopic picture of InVO 4 and the details of its electronic properties. We have thus performed first-principles band structure calculations of both the bulk and thin film of InVO 4. The thin film was simulated by a surface slab model cleaved from the bulk and equilibrated via ab initio molecular dynamics simulations. We have compared the electronic structure properties with those of TiO 2 that is the better known photo-catalyst. Our results show that the electronic structure of the InVO 4 is quite sensitive to the atomic configuration of metal atoms around O, whereas that of TiO 2 is not. In order to investigate the excitation levels, the quasiparticle energy structure of TiO 2 has also been calculated via the GW.