Engineering Si doping in anatase and rutile TiO2 with oxygen vacancy for efficient optical application

Abstract

In this paper, I demonstrate a density functional theory plus dynamical mean field theory study on the electronic properties of doped TiO2 rutile as well as another tetragonal phase anatase with oxygen vacancy. The density of states and optical properties have been obtained from the electronic structure applying screened hybrid exchange correlation density functionals. All the single-particle excitations are treated within the dynamical mean field theory for independent quasiparticles. For optical properties, excitations are considered by solving the Bethe-Salpeter equation for Coulomb correlated electron-hole duo. On this theoretical basis, band structure and optical spectra for the two structures of TiO2 are provided. Further, I compared the present results with earlier optical data of parent structure and established the increased optical efficiency in doped TiO2 with oxygen vacancy in both the structure.