Electronic and Optical Properties of Low-Concentration Ge Doping and Substitution of Sn and Ge for CsPbI<sub>3</sub>

Dengqi Zhang; Hanmin Tian; Quanmin He; Xiaoya Song; Wenfang Liu; Yuerong Wang

doi:10.3788/LOP221606

Laser & Optoelectronics Progress, Volume. 60, Issue 15, 1516002(2023)

Electronic and Optical Properties of Low-Concentration Ge Doping and Substitution of Sn and Ge for CsPbI₃

Dengqi Zhang¹, Hanmin Tian^1,2、*, Quanmin He¹, Xiaoya Song¹, Wenfang Liu¹, and Yuerong Wang¹

Author Affiliations

¹School of Electronics and Information Engineering, Hebei University of Technology, Tianjin 300401, China

²Tianjin Key Laboratory of Electronic Materials and Device, Tianjin 300401, China

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Figures & Tables(11)

Fig. 1. Atomic structure of cubic phase perovskite

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Fig. 2. Total energy of system under different lattice constants based on GGA-PBE and GGA-PBEsol methods. (a) CsPbI₃; (b) CsSnI₃; (c) CsGeI₃

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Fig. 3. Calculated energy band structures based on GGA-PBE and GGA-BLYP.(a), (b) CsPbI₃; (c), (d) CsSnI₃; (e), (f) CsGeI₃

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Fig. 4. Density of states of each material. (a) CsPbI₃; (b) CsSnI₃; (c) CsGeI₃

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Fig. 5. Calculated energy band diagram with different lattice constants of CsPbI₃ with (a) a=6.0 $\times$ 10^-10 m and (b) a=6.6 $\times$ 10^-10 m; CsSnI₃ with (c) a=6.3 $\times$ 10^-10 m and (d) a=6.6 $\times$ 10^-10 m; CsGeI₃ with (e) a=5.8 $\times$ 10^-10 m and (f) a=6.4 $\times$ 10^-10 m

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Fig. 6. Bandgap change of CsPbI₃, CsSnI₃, and CsGeI₃ with different lattice parameters

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Fig. 7. Calculated energy band and density of states of supercell CsPbI₃. (a), (c) Without Ge²⁺ doping; (b), (d) with Ge²⁺ doping

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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 1. Lattice constants of CsPbI₃, CsSnI₃, and CsGeI₃ based on different density functional methods
Perovskite material CsPbI₃ CsSnI₃ CsGeI₃
GGA-PBE 6.4 6.3 6.0
GGA-PBEsol 6.3 6.2 5.9
Other work
6.3926^［20］
6.26^［21］
6.27^［22］
6.276^［23］
6.08^［24］
Exp. 6.29^［25］ 6.20^［26］

Table 2. Calculated bandgaps 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

Perovskite material	CsPbI₃	CsSnI₃	CsGeI₃
GGA-PBE	1.61	0.45	0.84
GGA-PBEsol	1.510	0.170	0.545
BLYP	1.7500	0.5981	1.0734
Other work	1.48^［29］ 1.793^［30］	0.735^［22］ 0.495^［30］	0.97^［24］
Exp.	1.73^［31］	1.3^［26］	1.3^［32］

Table 3. Bandgap values of CsPbI₃, CsSnI₃, and CsGeI₃ with different lattice parameters

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Table 3. Bandgap values of CsPbI₃, CsSnI₃, and CsGeI₃ with different lattice parameters

Lattice constant /（10^-10 m）	Bandgap value of CsPbI₃ /eV	Bandgap value of CsSnI₃ /eV	Bandgap value of CsGeI₃ /eV
5.7	0.034	0	0.060
5.8	0.3382	0	0.1970
5.9	0.6157	0	0.4383
6.0	0.86660	0	0.65417
6.1	1.0911	0	0.8492
6.2	1.28961	0	1.02249
6.3	1.4626	0.2346	1.1734
6.4	1.6113	0.4545	1.3055
6.5	1.7367	0.6519	1.4163
6.6	1.83960	0.82586	1.47210

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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

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Paper Information

Category: Materials

Received: May. 16, 2022

Accepted: Jul. 7, 2022

Published Online: Aug. 11, 2023

The Author Email: Hanmin Tian (tianhanmin@hebut.edu.cn)

DOI:10.3788/LOP221606

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Lattice constants of CsPbI3, CsSnI3, and CsGeI3 based on different density functional methods

Table 1. Lattice constants of CsPbI3, CsSnI3, and CsGeI3 based on different density functional methods

Table 2. Calculated bandgaps of CsPbI3, CsSnI3, and CsGeI3 based on different density functional methods

Table 2. Calculated bandgaps of CsPbI3, CsSnI3, and CsGeI3 based on different density functional methods

Table 3. Bandgap values of CsPbI3, CsSnI3, and CsGeI3 with different lattice parameters

Table 3. Bandgap values of CsPbI3, CsSnI3, and CsGeI3 with different lattice parameters

Table 1. Lattice constants of CsPbI₃, CsSnI₃, and CsGeI₃ based on different density functional methods

Table 1. Lattice constants of CsPbI₃, CsSnI₃, and CsGeI₃ based on different density functional methods

Table 2. Calculated bandgaps of CsPbI₃, CsSnI₃, and CsGeI₃ based on different density functional methods

Table 2. Calculated bandgaps of CsPbI₃, CsSnI₃, and CsGeI₃ based on different density functional methods

Table 3. Bandgap values of CsPbI₃, CsSnI₃, and CsGeI₃ with different lattice parameters

Table 3. Bandgap values of CsPbI₃, CsSnI₃, and CsGeI₃ with different lattice parameters