Effect of concentration of heavy oxygen vacancy in rutile and anatase (TiO2) on electric conductivity performance studied by simulation and calculation

The pure and heavy oxygen vacancy for both rutile and anatase supercell models of TiO1.9375 were structured by using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory, the geometry optimizations, band structures, and density of states of these models were calculated. Results show that the volumes become greater for both heavy oxygen vacancy rutile and anatase, meanwhile, all of the stability, mobility, and conductivity of anatase supercell model of TiO1.9375 ore greater than the rutile supercell model, which are in agreement with the experimental results.