First-principles Study Of The Photoelectric Properties Of Lanthanide-doped Rutile TiO 2 With Several Lanthanides And Actinides

The first-principles calculations were performed by the CASTEP code in Material Studio,The electronic structures of rutile-type TiO₂ doped with lanthanide?La?Ce?Pr?Nd?Yb?and actinide?Ac?Th?Pa?No?have been studied in this work.The results are as follows:1.The electronic structure of the intrinsic rutile-type TiO₂ was calculated in our work,and the band gap is 1.856 eV.The bottom of the conduction band is mainly composed of Ti-3d states.The top of valence band is mainly dominate by O-2p states.2.The theoretical results of the rutile-type TiO₂ doped with lanthanide indicates that.La and Yb have little effect on the band structure,but Ce,Pr,Nd doping decrease the band gap values which may be applied to tune the photoelectric properties.3.The theoretical results of the rutile-type TiO₂ doped with actinide indicates Ac,Pa,No doping increase the band gap values.but Th doping decrease the band gap value.This indicates that the effect of doping method on the properties.