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First-principles study of the electronic and optical properties of the (Y, N)-codoped anatase TiO2 photocatalyst
Authors:Lin Yan-Ming  Jiang Zhen-Yi  Hu Xiao-Yun  Zhang Xiao-Dong  Fan Jun  Miao Hui and Shang Yi-Bo
Institution:Institute of Modern Physics, Northwest University, Xián 710069, China;Institute of Modern Physics, Northwest University, Xián 710069, China;Department of Physics, Northwest University, Xián 710069, China;Institute of Modern Physics, Northwest University, Xián 710069, China;School of Chemical Engineering, Northwest University, Xián 710069, China;Department of Physics, Northwest University, Xián 710069, China;Department of Physics, Northwest University, Xián 710069, China
Abstract:First-principles plane-wave pseudopotential calculations are performed to study the geometrical structures, formation energies, and electronic and optical properties of Y-doped, N-doped, and (Y, N)-codoped TiO2. The calculated results show that Y and N codoping leads to lattice distortion, easier separation of photogenerated electron-hole pairs and band gap narrowing. The optical absorption spectra indicate that an obvious red-shift occurs upon Y and N codoping, which enhances visible-light photocatalytic activity.
Keywords:TiO2  codoping  visible-light photocatalyst  first-principles calculation
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