• Chinese Optics Letters
  • Vol. 19, Issue 3, 030004 (2021)
Muhammad Saeed1、2, Izaz Ul Haq3, Shafiq Ur Rehman4, Akbar Ali3, Wajid Ali Shah3, Zahid Ali3, Qasim Khan5、**, and Imad Khan3、*
Author Affiliations
  • 1State Key Laboratory of Nuclear Resources and Environment, East China University of Technology, Nanchang 330013, China
  • 2College of Nuclear Science and Engineering, East China University of Technology, Nanchang 330013, China
  • 3Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Pakistan
  • 4College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China
  • 5College of Electronic Science and Technology, Shenzhen University, Shenzhen 518000, China
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    DOI: 10.3788/COL202119.030004 Cite this Article Set citation alerts
    Muhammad Saeed, Izaz Ul Haq, Shafiq Ur Rehman, Akbar Ali, Wajid Ali Shah, Zahid Ali, Qasim Khan, Imad Khan. Optoelectronic and elastic properties of metal halides double perovskites Cs2InBiX6 (X = F, Cl, Br, I)[J]. Chinese Optics Letters, 2021, 19(3): 030004 Copy Citation Text show less
    Unit cell structure of Cs2InBiX6 (X = F, Cl, Br, and I).
    Fig. 1. Unit cell structure of Cs2InBiX6 (X = F, Cl, Br,  and  I).
    Energy versus volume optimization curves of Cs2InBiX6 (X = F, Cl, Br, I).
    Fig. 2. Energy versus volume optimization curves of Cs2InBiX6 (X = F, Cl, Br, I).
    Electronic charge density contours in the [100,110] planes.
    Fig. 3. Electronic charge density contours in the [100,110] planes.
    Electronic band structures of Cs2InBiX6 (X = F, Cl, Br, I).
    Fig. 4. Electronic band structures of Cs2InBiX6 (X = F, Cl, Br, I).
    Total density of states of Cs2InBiX6 (X = F, Cl, Br, I).
    Fig. 5. Total density of states of Cs2InBiX6 (X = F, Cl, Br, I).
    Partial density of states of Cs2InBiX6 (X = F, Cl, Br, I).
    Fig. 6. Partial density of states of Cs2InBiX6 (X = F, Cl, Br, I).
    Frequency dependent optical parameters of Cs2InBiX6 (X = F, Cl, Br, I).
    Fig. 7. Frequency dependent optical parameters of Cs2InBiX6 (X = F, Cl, Br, I).
    ParametersX = FX = ClX = BrX = I
    a (Å)9.7011.0711.3012.32
    9.80a11.44a11.93a12.69a
    τEq. (1)0.950.900.890.87
    Eq. (3)3.494.014.074.13
    μ0.680.530.470.44
    rij (Å)Bi–X (x6)2.252.732.792.82
    In–X (x6)2.603.003.093.15
    Cs–X (x12)3.434.064.124.20
    Eg (eV)GGA2.010.380.250.12
    mBJ2.791.370.820.80
    mBJ + SOC1.870.870.320.23
    HSE + SOC2.22a1.02a, 0.88b0a, 0.33b0a, 0.21b
    me*mBJ0.730.520.370.28
    mBJ + SOC0.580.380.290.24
    HSE + SOC0.61a0.39a0.30a0.23a
    MaPbI30.19c
    mh*mBJ0.460.230.190.13
    mBJ + SOC0.370.190.140.09
    HSE + SOC0.39a0.17a0.11a0.08a
    MaPbI30.25c
    Table 1. Calculated Tolerance Factor τ, Octahedral Factor μ, Lattice Constants a, Bond Lengths rij, Band Gap Eg, and Effective Masses of Electrons me* and Holes mh* (mo) of Cs2InBiX6
    Compoundsε1(0)n(0)
    Cs2InBiF62.731.66
    Cs2InBiCl64.652.10
    Cs2InBiBr66.002.47
    Cs2InBiI66.102.49
    CsPbI35.00a2.1a
    MAPbI36.00b1.68b
    Table 2. The Zero-Frequency Values of the Real Part of the Dielectric Function and Refractive Index
    ParametersX = FX = ClX = BrX = I
    C11 (GPa)988110571
    C12 (GPa)35283120
    C44 (GPa)57444162
    GV (GPa)46.837.039.447.4
    GR (GPa)43.034.839.339.4
    GH (GPa)44.935.939.343.4
    Y (GPa)103.287.395.699.6
    B (GPa)49.245.655.637.0
    B/G1.091.271.410.85
    C−22−16−10−42
    ν0.150.180.210.05
    Z0.610.590.520.50
    A1.801.661.1002.43
    C31.526.537.0025.5
    λ19.12129.45.4
    μ60.73739.447.4
    Table 3. Calculated Values of Elastic Constants Cij, Shear Modulus G, Young's Modulus Y, Bulk Modulus B, Shear Constant C′, Cauchy Pressure C″, B/G Ratio, ν, ζ, A, λ, and µ Parameters
    Muhammad Saeed, Izaz Ul Haq, Shafiq Ur Rehman, Akbar Ali, Wajid Ali Shah, Zahid Ali, Qasim Khan, Imad Khan. Optoelectronic and elastic properties of metal halides double perovskites Cs2InBiX6 (X = F, Cl, Br, I)[J]. Chinese Optics Letters, 2021, 19(3): 030004
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