Ab initio calculations for the electronic and optical properties of Y‐doped anatase TiO2

Abstract

AbstractThe yttrium (Y)‐doping effects on the electronic and optical properties of anatase TiO2 have been studied based on density functional theory calculations. Y substitution at Ti sites induces effective reduction in the band gap of anatase TiO2 and the Fermi level is shifted up in the band gap, this will be helpful in enhancing visible light absorption and electron‐hole pair separation, respectively. Optical properties show that Y doping shifts absorption edge of the TiO2 towards visible region and Y doping concentration of 4.16% have best visible light absorption among all models attributed to the optimal doping concentration. Our results may provide reasonable explanation for the experimental result. magnified imageOptical absorption spectra of pure TiO2 and Y‐doped TiO2 with different Yttrium (Y) doping concentration.