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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

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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.

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Authors and Affiliations

  1. Department of Physics, East China Jiaotong University, Nanchang, 330013, P.R. China

    Kuangwei Xiong, Qianjun Zheng & Ziqiang Cheng

  2. Spallation Neutron Source Science Center, Institute of High Energy Physics, Chinese Academy of Sciences, Dongguan, 523803, P.R. China

    Peng-Fei Liu

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  1. Kuangwei Xiong
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  2. Qianjun Zheng
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  3. Ziqiang Cheng
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  4. Peng-Fei Liu
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Correspondence to Kuangwei Xiong.

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Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2020-10368-x.

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Xiong, K., Zheng, Q., Cheng, Z. et al. Structural, electronic and optical properties of S-doped, Sc-doped and Sc–S co-doped anatase TiO2: a DFT + U calculation. Eur. Phys. J. B 93, 201 (2020). https://doi.org/10.1140/epjb/e2020-10368-x

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