Journal of Inorganic Materials, Volume. 38, Issue 9, 1110(2023)

Comparison of Hybrid Functionals HSE and PBE0 in Calculating the Defect Properties of CsPbI3

Xiaowei WU1... Han ZHANG1,2, Biao ZENG1,2, Chen MING1,2, and Yiyang SUN12,* |Show fewer author(s)
Author Affiliations
  • 11. Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China
  • 22. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China
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    Figures & Tables(9)
    Fitting Murnaghan equation of state to obtain the equilibrium volume and bulk modulus with inset showing the atomic structure of γ-phase CsPbI3
    Band structures of γ-CsPbI3 calculated by two hybrid functionals HSE-0.43 (a) and PBE0-0.2 (b) including the SOC effect
    Atomic structures of 12 intrinsic defects after relaxation in neutral charge stateAs two functionals yield similar structures, only the structures from PBE0-0.2 calculations are shown here
    Defect transition levels in γ-CsPbI3 calculated by HSE-0.43 (a) and PBE0-0.2 (b)Blue lines: acceptor levels; Red lines: donor levels
    Kohn-Sham energy levels of vCs, vI, Csi, Ii, CsPb and PbCs defects calculated by HSE-0.43 (a) and PBE0-0.2 (b)For acceptor defects, the left half is for −1 state, while the right half is for the neutral state. For donor defects, the left half is for neutral state, while the right half is for +1 state. Open and solid circles represent holes and electrons, respectively.
    Total and projected density of states of γ-CsPbI3 calculated by two hybrid functionals HSE-0.43 (a) and PBE0- 0.2 (b) including the SOC effect
    Parabolic fitting of the band near Γ point to obtained the effective masses of electrons and holes.For clarity, the electron and hole bands are referenced to the CBM and VBM, respectively; SOC effect is included here; (a) HSE-0.43; (b) PBE0-0.2
    Comparison of dielectric constants calculated by two hybrid functionals(a) Real part ε1; (b) Imaginary part ε2; Calculations considered SOC effect and employed 5×4×5 k-grid and 544 empty bands
    • Table 1.

      Lattice constants and internal parameters of orthorhombic CsPbI3 calculated by two different hybrid functionals

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      Table 1.

      Lattice constants and internal parameters of orthorhombic CsPbI3 calculated by two different hybrid functionals

      HSE-0.43PBE0-0.20
      X/aY/bZ/cX/aY/bZ/c
      a/nm0.9008b/nm1.2525c/nm0.8632a/nm0.9061b/nm1.2589c/nm0.8674
      Cs0.43120.250.02280.42940.250.0238
      Pb000000
      I10.51100.250.57830.51040.250.5804
      I20.20210.03870.30170.20170.03950.3021
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    Xiaowei WU, Han ZHANG, Biao ZENG, Chen MING, Yiyang SUN. Comparison of Hybrid Functionals HSE and PBE0 in Calculating the Defect Properties of CsPbI3[J]. Journal of Inorganic Materials, 2023, 38(9): 1110

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    Paper Information

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    Received: Dec. 17, 2022

    Accepted: --

    Published Online: Mar. 6, 2024

    The Author Email: SUN Yiyang (yysun@mail.sic.ac.cn)

    DOI:10.15541/jim20220756

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