1School of Material Science and Engineering, Anhui University of Science and Technology, Huainan 232001 2School of Mechanics and optoelectronic Physics, Anhui University of Science and Technology, Huainan 232001
Abstract：First-principles calculations are performed on the influence of transition metal (TM=Cr, Mn, Fe, Co) as codopants on the electronic structure and visible-light absorption of Zn-doped SrTiO$_{3}$. The calculated results show that (Zn,Mn)-codoped SrTiO$_{3}$ requires the smallest formation energy in four codoping systems. The structures of the codoped systems display obvious lattice distortion, inducing a phase transition from cubic to rhombohedral after codoping. Some impurity Cr, Mn and Co 3$d$ states appear below the bottom of conduction band and some Fe 3$d$ states are located above the top of valence band, which leads to a significant narrowing of band gap after transition metal codoping. The enhancement of visible-light absorption are observed in transition metals (TM=Cr, Mn, Fe, Co) and Zn codoped SrTiO$_{3}$ systems. The prediction calculations suggested that the (Zn,Mn)- and (Zn,Co)-codoped SrTiO$_{3}$ could be the desirable visible-light photocatalysts.
2018, Vol. 35 
