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Structural, electronic and optical properties of S-doped, Sc-doped and Sc–S co-doped anatase TiO2: a DFT + U calculation

Author

Listed:
  • Kuangwei Xiong

    (East China Jiaotong University)

  • Qianjun Zheng

    (East China Jiaotong University)

  • Ziqiang Cheng

    (East China Jiaotong University)

  • Peng-Fei Liu

    (Spallation Neutron Source Science Center, Institute of High Energy Physics, Chinese Academy of Sciences)

Abstract

Defect formation energies, electronic structures and optical properties of non-metal S, lanthanide metal Sc-doped and Sc–S co-doped anatase TiO2 were systematically investigated via a GGA + U method based on density functional theory (DFT). The on-site Coulomb corrections were applied to both 3d orbitals of Ti atom (UTi_3d) and 2p orbitals of O atom (UO_2p). The results show all doped TiO2 systems exhibit a certain degree of red-shift due to the presence of impurity levels in the bandgap; in particular, the S-doped and Sc–S co-doped TiO2 exhibit better light absorption properties in the visible light range than either pure or Sc-doped TiO2. In addition, the positive synergistic effect between the Sc and S atoms not only expands the absorption edge, but also increases the light absorption coefficient in the visible region. As a result, the Sc–S co-doped anatase TiO2 shows the best optical absorption spectrum in all doping systems. Graphical abstract

Suggested Citation

  • Kuangwei Xiong & Qianjun Zheng & Ziqiang Cheng & Peng-Fei Liu, 2020. "Structural, electronic and optical properties of S-doped, Sc-doped and Sc–S co-doped anatase TiO2: a DFT + U calculation," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 93(11), pages 1-7, November.
    • Handle: RePEc:spr:eurphb:v:93:y:2020:i:11:d:10.1140_epjb_e2020-10368-x
    DOI: 10.1140/epjb/e2020-10368-x
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    Solid State and Materials;

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