A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and numerical simulations
In this study, we explore the electronic structures, optical characteristics, and solar cell performance of the mixed 2-Br-PEAI/FAPbI3 perovskite surface using first-principles calculations and modeling simulation. The results reveal that the mixed 2-Br-PEAI/FAPbI3 surface exhibits a band gap of 1.9...
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Elsevier
2025-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624006751 |
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| author | Mohammed Benali Kanoun Adil Alshoaibi Mousaab Belarbi Souraya Goumri-Said |
| author_facet | Mohammed Benali Kanoun Adil Alshoaibi Mousaab Belarbi Souraya Goumri-Said |
| author_sort | Mohammed Benali Kanoun |
| collection | DOAJ |
| description | In this study, we explore the electronic structures, optical characteristics, and solar cell performance of the mixed 2-Br-PEAI/FAPbI3 perovskite surface using first-principles calculations and modeling simulation. The results reveal that the mixed 2-Br-PEAI/FAPbI3 surface exhibits a band gap of 1.92 eV and a notably high absorption coefficient on the scale of 105 cm−1. Analysis of optical spectra highlights strong absorption coefficients across both visible and ultraviolet regions, indicating efficient energy harvesting from visible light. These findings carry significant implications for the advancement of solar cell device. Using the SCAPS-1D device simulator, we conducted numerical analyses to assess the performance of devices based on mixed 2-Br-PEAI/FAPbI3. Our simulations unveiled that the device architecture featuring FTO/SnO2/mixed 2-Br-PEAI/FAPbI3/Spiro-OMeTAD/MoOx/ITO/Cu achieved notable photoconversion efficiency, reaching up to 23.1 %. Remarkably, this performance closely parallels experimental measurements, indicating that the incorporation of MoOx/ITO layers contributes substantially to enhancing the overall efficiency of mixed perovskite-based solar cells. |
| format | Article |
| id | doaj-art-1ed8878b8e8d482aa8a5db0f9589ce02 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-1ed8878b8e8d482aa8a5db0f9589ce022025-01-29T05:00:47ZengElsevierResults in Chemistry2211-71562025-01-0113101979A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and numerical simulationsMohammed Benali Kanoun0Adil Alshoaibi1Mousaab Belarbi2Souraya Goumri-Said3Department of Mathematics and Sciences, College of Humanities and Sciences, Prince Sultan University, P.O. Box 66833, Riyadh 11586, Saudi Arabia; Corresponding authors.Department of Physics, College of Science, King Faisal University, P.O. Box 400, Al Ahsa 31982, Saudi ArabiaLaboratory of Micro and Nanophysics—LaMiN, Department of FPST- École Nationale Polytechnique d’Oran - Maurice Audin, B.P. 1523, Oran 31000, AlgeriaCollege of Science and General Studies, Physics Department, Alfaisal University, P.O. Box 50927, Riyadh 11533, Saudi Arabia; Corresponding authors.In this study, we explore the electronic structures, optical characteristics, and solar cell performance of the mixed 2-Br-PEAI/FAPbI3 perovskite surface using first-principles calculations and modeling simulation. The results reveal that the mixed 2-Br-PEAI/FAPbI3 surface exhibits a band gap of 1.92 eV and a notably high absorption coefficient on the scale of 105 cm−1. Analysis of optical spectra highlights strong absorption coefficients across both visible and ultraviolet regions, indicating efficient energy harvesting from visible light. These findings carry significant implications for the advancement of solar cell device. Using the SCAPS-1D device simulator, we conducted numerical analyses to assess the performance of devices based on mixed 2-Br-PEAI/FAPbI3. Our simulations unveiled that the device architecture featuring FTO/SnO2/mixed 2-Br-PEAI/FAPbI3/Spiro-OMeTAD/MoOx/ITO/Cu achieved notable photoconversion efficiency, reaching up to 23.1 %. Remarkably, this performance closely parallels experimental measurements, indicating that the incorporation of MoOx/ITO layers contributes substantially to enhancing the overall efficiency of mixed perovskite-based solar cells.http://www.sciencedirect.com/science/article/pii/S2211715624006751Perovskite solar cellsFirst principles calculationsNumerical simulationJ-V and cell efficiency characteristics |
| spellingShingle | Mohammed Benali Kanoun Adil Alshoaibi Mousaab Belarbi Souraya Goumri-Said A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and numerical simulations Results in Chemistry Perovskite solar cells First principles calculations Numerical simulation J-V and cell efficiency characteristics |
| title | A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and numerical simulations |
| title_full | A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and numerical simulations |
| title_fullStr | A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and numerical simulations |
| title_full_unstemmed | A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and numerical simulations |
| title_short | A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and numerical simulations |
| title_sort | comprehensive study on the electronic optical and light harvesting examination of mixed cation 2 br peai fapbi3 perovskite solar cells through first principles calculations and numerical simulations |
| topic | Perovskite solar cells First principles calculations Numerical simulation J-V and cell efficiency characteristics |
| url | http://www.sciencedirect.com/science/article/pii/S2211715624006751 |
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