First principles calculations of electronic and optical properties of Mo-doped rutile TiO 2

Abstract

Based on the density functional pseudopotential method, the electronic structures and the optical properties for Mo-doped rutile TiO 2 are comparatively investigated in detail. Mo substitution of the Ti sites induces effective reduction of the band gap of TiO 2, and the band gap being continuously reduced when increasing Mo doping level. For the pure TiO 2, the Fermi level locates at the valence band maximum, while it shifts to the conduction band and exhibits metal-like characteristic after Mo atoms are introduced into the TiO 2 supercell. The calculated optical properties indicate that the optical energy gap is increased after Mo doping. More importantly, absorption in the visible-light region is found, which originates from the intraband transition of the Mo 4d bands and the conduction bands. These calculations provide electronic structure evidence that, the Mo-doped rutile TiO 2 system could be a potential candidate for photoelectrochemical application due to the increase in its photocatalytic activity.