First-principle study on optical properties of N-La-codoped anatase TiO |
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| Authors: | Wang Qing Liang Ji-Feng Zhang Ren-Hui Li Qiang and Dai Jian-Feng |
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| Affiliation: | [1]School of Science, Lanzhou University of Technology, Lanzhou 730050, China [2]State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China [3]Sichuan Provincial Key Laboratory of Computational Physics, Yibin University, Yibin 644000, China |
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| Abstract: | The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide (TiO2) are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory (DFT). The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2 , a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region. |
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| Keywords: | optical property first-principle study electronic structure deformation charge density |
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