Doping, Vacancy formation and Substitutional Effects on Semiconductor Selectivity of Rutile TiO2 Crystal

We have investigated the energy band structure and electronic transitional spectra of rutile and oxygen point defect/substitution of X-rutile (X= B, C and N atoms) by using the Hartree-Fock and density functional theories calculations based on STO-3G basis set. Our calculated results showed that the oxygen vacancy enhanced the photocatalytic activity at the visible light range, due to mid gap induced states. In substitutional X to O doped rutile, the transition of excited electrons may induce a red shift of optical absorption edge, that may result due to donor state produced by doping atoms. Our results also indicated that the theoretical investigation can provide important information and good prediction of semiconductor properties. Keywords: Ceramic, Rutile, Vacancy, Doped TiO2, ab initio, DF