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DFT study for combined influence of C-doping and external electric field on electronic structure and optical properties of TiO_(2)(001)surface

查看全文 作　　者：Cuihua [1,2]Zhao;Dewei [1]Huang;Jianhua [1,2,3]Chen 高影响力作者 机构地区：[1]School of Resources,Environment and Materials,Guangxi University,Nanning,530004,China;[2]Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials,Guangxi University,Nanning,530004,China;[3]Innovation Center for Metal Resources Utilization and Environment Protection,Guangxi University,Nanning,530004,China高影响力机构 出　　处：《Journal of Materiomics》索引2018年第4卷第3期,共9页高影响力期刊 基　　金：This research was supported by Guangxi Natural Science Foundation(No.2017GXNSFAA198247). 摘　　要：The electron structure and optical properties of C-TiO_(2)(001)surface under external electric field were studied by DFT method.After carbon doping,a new impurity level is introduced in the bandgap region of TiO_(2)(001)surface,and leads to the decrease of band gap,contributing to the shift of optical absorption to the visible region.When external electric field is applied across the C-TiO_(2)(001)surface,the band gap is further reduced with the increase of the electric field intensity from 0.1 eV to 0.5 eV.The electric field over 0.5 eV induces the electronic polarization.The spin-up bands show a gap,while spin-down electrons correspond to a metallic state.The energy gap of spin-up band decreases with increasing the electric field from 0.7 eV to 1.0 eV.The optical absorption of C-TiO_(2)(001)shifts to long wavelength compared with pure TiO_(2)(001).The electric filed make the optical absorption red-shift further,and the shift increases with an increase of the electric field,especially in the range of 0.7 eV-1.0 eV.The results show that the combined effect of carbon doping and electric field can enhance the photocatalytic activity of TiO_(2)(001)surface in visible region. 关 键 词：TiO_(2)(001) C doping External electric field DFT Combined effect
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