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- W2377164911 abstract "The crystal structure,impurity formation energy,electronic structure and optical properties of anatase TiO2 doping with nonmetallic cation were studied by the plane-wave ultrasoft pseudopotential method based on the first-principles in this paper.The calculations shown that the dipole moments of octahedral in crystal were increase due to the changes of lattice parameters,bond length and charges on atoms,which was very effective for the separation of photogenerated electron-hole pairs;the band gap narrowed and the curves of light absorption red-shifted to visible-light region due to the width of valence band broadening from hybridizing dopants' electrons in p state with O2p states and Ti3d states.All of these results could explain the higher photocatalytic properties of nonmetallic cation-doped anatase TiO2 in visible-light region." @default.
- W2377164911 created "2016-06-24" @default.
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- W2377164911 date "2008-01-01" @default.
- W2377164911 modified "2023-09-28" @default.
- W2377164911 title "First-principles study on nonmetallic cation doping anatase TiO_2" @default.
- W2377164911 hasPublicationYear "2008" @default.
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