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

Kuangwei Xiong (), Qianjun Zheng, Ziqiang Cheng and Peng-Fei Liu
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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

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 11, 1-7

Abstract: 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

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-10368-x

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