Acta Physica Sinica, Volume. 69, Issue 4, 047102-1(2020)

First-principles investigation on electronic structure and solar radiation shielding performance of Tl0.33WO3

Jing-Yun Qin1, Qun-Wei Shu1, Yi Yuan1, Wei Qiu1, Li-Hua Xiao1、*, Ping Peng2, and Guo-Song Lu1
Author Affiliations
  • 1Guizhou Institute of Technology, Guiyang 550003, China
  • 2College of Materials Science and Engineering, Hunan University, Changsha 410082, China
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    Figures & Tables(6)
    Top view of the 2 × 2 × 1 supercell of Tl-doped h-WO3
    Energy band structure and DOS of pure h-WO3: (a) Energy band structure; (b) TDOS of h-WO3; (c) PDOS of W; (d) PDOS of O1; (e) PDOS of O2
    Energy band structure and DOS of Tl0.33WO3: (a) Energy band structure; (b) TDOS of Tl0.33WO3; (c) PDOS of Tl; (d) PDOS of W; (d) PDOS of O1; (e) PDOS of O2
    Optical performance of h-WO3 and Tl0.33WO3: (a) Imaginary part of the dielectric function; (b) reflectivity; (c) absorption spectrum
    Theoretical transmittance of h-WO3 and Tl0.33WO3 films: (a) The compacted film; (b) the coated film
    • Table 1.

      Lattice parameters, band gap and formation energy of pure h-WO3 before and after Tl-doped

      Tl掺杂六方相WO3前、后的晶格参数、带隙与形成能

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      Table 1.

      Lattice parameters, band gap and formation energy of pure h-WO3 before and after Tl-doped

      Tl掺杂六方相WO3前、后的晶格参数、带隙与形成能

      abcEg/eV Ef/eV
      h-WO3 (Expt.) 7.298[1]7.298[1]3.899[32]
      h-WO3 (Calc.) 7.44037.44033.82400.62
      7.438[2]7.438[2]3.827[33]0.66
      Tl0.33WO3(Calc.) 7.46737.46733.82200–2.359
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    Jing-Yun Qin, Qun-Wei Shu, Yi Yuan, Wei Qiu, Li-Hua Xiao, Ping Peng, Guo-Song Lu. First-principles investigation on electronic structure and solar radiation shielding performance of Tl0.33WO3[J]. Acta Physica Sinica, 2020, 69(4): 047102-1

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    Paper Information

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    Received: Oct. 16, 2019

    Accepted: --

    Published Online: Nov. 17, 2020

    The Author Email:

    DOI:10.7498/aps.69.20191577

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