Electronic Structure and Visible-Light Absorption of Transition Metals(TM=Cr,Mn, Fe, Co) and Zn-Codoped SrTiO_(3): a First-Principles Study  

作　　者：Yue-Qin Wang Yin Liu Ming-Xu Zhang Fan-Fei Min 汪月琴;刘银;张明旭;闵凡飞(School of Material Science and Engineering,Anhui University of Science and Technology,Huanian 232001;School of Mechanics and optoelectronic Physics,Anhui University of Science and Technology,Huainan 232001)

机构地区：[1]School of Material Science and Engineering,Anhui University of Science and Technology,Huanian 232001 [2]School of Mechanics and optoelectronic Physics,Anhui University of Science and Technology,Huainan 232001

出　　处：《Chinese Physics Letters》2018年第1期72-75,共4页中国物理快报(英文版)

基　　金：Supported by the National Natural Science Foundation of China under Grant No 51474011;the Postdoctoral Science Foundation of China under Grant No 2014M550337;the Key Technologies R&D Program of Anhui Province of China under Grant No1604a0802122

摘　　要：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 Sr TiO_(3).The calculated results show that(Zn,Mn)-codoped Sr TiO_(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 3d states appear below the bottom of conduction band and some Fe 3d 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 Sr TiO_(3) systems.The prediction calculations suggested that the(Zn,Mn)-and(Zn,Co)-codoped SrTiO_(3) could be the desirable visible-light photocatalysts.

分 类 号：O483[理学—固体物理]