Dengqi Zhang, Hanmin Tian, Quanmin He, Xiaoya Song, Wenfang Liu, Yuerong Wang. Electronic and Optical Properties of Low-Concentration Ge Doping and Substitution of Sn and Ge for CsPbI3[J]. Laser & Optoelectronics Progress, 2023, 60(15): 1516002
- Laser & Optoelectronics Progress
- Vol. 60, Issue 15, 1516002 (2023)
Fig. 1. Atomic structure of cubic phase perovskite
Fig. 2. Total energy of system under different lattice constants based on GGA-PBE and GGA-PBEsol methods. (a) CsPbI3; (b) CsSnI3; (c) CsGeI3
Fig. 3. Calculated energy band structures based on GGA-PBE and GGA-BLYP.(a), (b) CsPbI3; (c), (d) CsSnI3; (e), (f) CsGeI3
Fig. 4. Density of states of each material. (a) CsPbI3; (b) CsSnI3; (c) CsGeI3
Fig. 5. Calculated energy band diagram with different lattice constants of CsPbI3 with (a) a=6.0
Fig. 6. Bandgap change of CsPbI3, CsSnI3, and CsGeI3 with different lattice parameters
Fig. 7. Calculated energy band and density of states of supercell CsPbI3. (a), (c) Without Ge2+ doping; (b), (d) with Ge2+ doping
Fig. 8. Calculated optical absorption coefficients of CsPbI3, CsSnI3, and CsGeI3 at wavelength range from 200 to 1000 nm
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Table 1. Lattice constants of CsPbI3, CsSnI3, and CsGeI3 based on different density functional methods
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Table 2. Calculated bandgaps of CsPbI3, CsSnI3, and CsGeI3 based on different density functional methods
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Table 3. Bandgap values of CsPbI3, CsSnI3, and CsGeI3 with different lattice parameters
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