中国物理B ›› 2013, Vol. 22 ›› Issue (5): 57801-057801.doi: 10.1088/1674-1056/22/5/057801

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principle study on optical properties of N-La-codoped anatase TiO

王青a, 梁纪锋a, 张仁辉b, 李强c, 戴剑锋a   

  1. a School of Science, Lanzhou University of Technology, Lanzhou 730050, China;
    b State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China;
    c Sichuan Provincial Key Laboratory of Computational Physics, Yibin University, Yibin 644000, China
  • 收稿日期:2012-07-11 修回日期:2012-12-12 出版日期:2013-04-01 发布日期:2013-04-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 50873047).

First-principle study on optical properties of N-La-codoped anatase TiO

Wang Qing (王青)a, Liang Ji-Feng (梁纪锋)a, Zhang Ren-Hui (张仁辉)b, Li Qiang (李强)c, Dai Jian-Feng (戴剑锋)a   

  1. a School of Science, Lanzhou University of Technology, Lanzhou 730050, China;
    b State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China;
    c Sichuan Provincial Key Laboratory of Computational Physics, Yibin University, Yibin 644000, China
  • Received:2012-07-11 Revised:2012-12-12 Online:2013-04-01 Published:2013-04-01
  • Contact: Wang Qing E-mail:wangqing@lut.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 50873047).

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摘要： 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 density functional theory (DFT). The optical properties of two-ion-doped TiO2are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2, 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.

关键词: optical property, first-principle study, electronic structure, deformation charge density

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 density functional theory (DFT). The optical properties of two-ion-doped TiO2are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2, 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.

Key words: optical property, first-principle study, electronic structure, deformation charge density

中图分类号:  (Theory, models, and numerical simulation)

  • 78.20.Bh
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 78.40.Fy (Semiconductors) 71.15.-m (Methods of electronic structure calculations)