Density Functional Theory Guided Solar Cell Capacitance Simulator‐1D Simulations of Lead‐Free ASnBr 3 (A = Li, Na, K, Rb, Cs) Perovskite Solar Cell
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2025
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| _version_ | 1867021059246522368 |
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| author | Mirli Ngomle Dipankar Gogoi Pratap Kumar Swain |
| author_facet | Mirli Ngomle Dipankar Gogoi Pratap Kumar Swain Mirli Ngomle Dipankar Gogoi Pratap Kumar Swain |
| collection | Wiley Open Access |
| contents | Density Functional Theory Guided Solar Cell Capacitance Simulator‐1D Simulations of Lead‐Free ASnBr 3 (A = Li, Na, K, Rb, Cs) Perovskite Solar Cell Mirli Ngomle Dipankar Gogoi Pratap Kumar Swain physica status solidi (b) This study combines density functional theory (DFT) and SCAPS‐1D simulations to investigate the opto‐physical properties of cubic ASnBr 3 (A = Li, Na, K, Rb, Cs) perovskite solar cells. The results show that the A‐site cation strongly influences ground‐state energy and electronic structure. The lattice constants vary from 5.84 to 6.55 Å, and the direct bandgaps range from 1.44 (Li) to 2.32 eV (Cs) , calculated using HSE06 functionals. Using ultrasoft pseudopotentials with local density approximation (LDA) and generalized gradient approximation perdew, burke, and ernzerhof (GGA‐PBE) , the structural, electronic, and optical behaviors were analyzed. Conductivity escalates from 1.6 (Cs) to 2.4 S/cm (Li) , while the refractive index rises from 7.7 (Cs) to 9.7 (Li). The absorption coefficient reaches up to 0.94 × 10 4 cm −1 (Cs). The observed bandgap narrowing from Cs to Li enhances light absorption and shifts bonding nature from ionic to covalent. The optimized FTO/MoO 3 /CsSnBr 3 /ZnO/Ag device structure achieves a 24.97% PCE, 1.39 V V OC , 23.64 mA/cm 2 J SC , and 85.90% FF, confirming CsSnBr 3 as a promising lead‐free material for high‐efficiency photovoltaic (PV) applications. 10.1002/pssb.202500406 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| doi_str_mv | 10.1002/pssb.202500406 |
| format | Artículo Open Access |
| id | wiley_oa_10_1002_pssb_202500406 |
| institution | Wiley Open Access |
| license_str_mv | http://onlinelibrary.wiley.com/termsAndConditions#vor |
| publishDate | 2025 |
| publisher | Wiley |
| record_format | wiley_oa |
| spellingShingle | Density Functional Theory Guided Solar Cell Capacitance Simulator‐1D Simulations of Lead‐Free ASnBr 3 (A = Li, Na, K, Rb, Cs) Perovskite Solar Cell Mirli Ngomle Dipankar Gogoi Pratap Kumar Swain physica status solidi (b) Density Functional Theory Guided Solar Cell Capacitance Simulator‐1D Simulations of Lead‐Free ASnBr 3 (A = Li, Na, K, Rb, Cs) Perovskite Solar Cell Mirli Ngomle Dipankar Gogoi Pratap Kumar Swain physica status solidi (b) This study combines density functional theory (DFT) and SCAPS‐1D simulations to investigate the opto‐physical properties of cubic ASnBr 3 (A = Li, Na, K, Rb, Cs) perovskite solar cells. The results show that the A‐site cation strongly influences ground‐state energy and electronic structure. The lattice constants vary from 5.84 to 6.55 Å, and the direct bandgaps range from 1.44 (Li) to 2.32 eV (Cs) , calculated using HSE06 functionals. Using ultrasoft pseudopotentials with local density approximation (LDA) and generalized gradient approximation perdew, burke, and ernzerhof (GGA‐PBE) , the structural, electronic, and optical behaviors were analyzed. Conductivity escalates from 1.6 (Cs) to 2.4 S/cm (Li) , while the refractive index rises from 7.7 (Cs) to 9.7 (Li). The absorption coefficient reaches up to 0.94 × 10 4 cm −1 (Cs). The observed bandgap narrowing from Cs to Li enhances light absorption and shifts bonding nature from ionic to covalent. The optimized FTO/MoO 3 /CsSnBr 3 /ZnO/Ag device structure achieves a 24.97% PCE, 1.39 V V OC , 23.64 mA/cm 2 J SC , and 85.90% FF, confirming CsSnBr 3 as a promising lead‐free material for high‐efficiency photovoltaic (PV) applications. 10.1002/pssb.202500406 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| title | Density Functional Theory Guided Solar Cell Capacitance Simulator‐1D Simulations of Lead‐Free ASnBr 3 (A = Li, Na, K, Rb, Cs) Perovskite Solar Cell |
| topic | physica status solidi (b) |
| url | https://onlinelibrary.wiley.com/doi/10.1002/pssb.202500406 |