First-principles study of the electronic and optical properties of the (Y, N)-codoped anatase TiO2 photocatalyst |
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Authors: | Lin Yan-Ming Jiang Zhen-Yi Hu Xiao-Yun Zhang Xiao-Dong Fan Jun Miao Hui and Shang Yi-Bo |
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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 |
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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. |
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Keywords: | TiO2 codoping visible-light photocatalyst first-principles calculation |
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