Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study
Organic-inorganic hybrid perovskites have emerged as promising materials for photovoltaic applications. This study investigates the impact of chlorine (Cl) doping on the electronic and optical properties of the perovskite CH3NH3SnI3 (MA-SnI3) using density functional theory (DFT) calculations. We ex...
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EDP Sciences
2025-01-01
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| Series: | E3S Web of Conferences |
| Online Access: | https://www.e3s-conferences.org/articles/e3sconf/pdf/2025/01/e3sconf_icegc2024_00013.pdf |
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| author | Laassouli Abdelmounaim Moulaoui Lhouceine Najim Abdelhafid Archi Marouane Karouchi Mohamed Rahmani Khalid Lachtioui Youssef Bajjou Omar |
| author_facet | Laassouli Abdelmounaim Moulaoui Lhouceine Najim Abdelhafid Archi Marouane Karouchi Mohamed Rahmani Khalid Lachtioui Youssef Bajjou Omar |
| author_sort | Laassouli Abdelmounaim |
| collection | DOAJ |
| description | Organic-inorganic hybrid perovskites have emerged as promising materials for photovoltaic applications. This study investigates the impact of chlorine (Cl) doping on the electronic and optical properties of the perovskite CH3NH3SnI3 (MA-SnI3) using density functional theory (DFT) calculations. We explore Cl doping concentrations of 8.33%, 16.66%, and 25%, analyzing the resulting changes in bandgap, density of states, and absorption coefficient. DFT calculations reveal a significant reduction in the bandgap with increasing Cl concentration, shifting from 1.055 eV for the methylammonium tin iodide structure to 0.727 eV, 0.731 eV, and 0.792 eV for the doped structures, respectively. Analysis of the density of states highlights the influence of Cl on the electronic structure. Furthermore, the absorption coefficient increases within the visible range, suggesting enhanced light absorption capabilities. Our results are consistent with experimental observations, validating the accuracy of DFT as a tool for studying Cl-doped MA-SnI3 perovskites and providing insights into their potential for solar cell applications. |
| format | Article |
| id | doaj-art-d0279400996e43a8bf457359d3294609 |
| institution | Kabale University |
| issn | 2267-1242 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | E3S Web of Conferences |
| spelling | doaj-art-d0279400996e43a8bf457359d32946092025-02-05T10:46:25ZengEDP SciencesE3S Web of Conferences2267-12422025-01-016010001310.1051/e3sconf/202560100013e3sconf_icegc2024_00013Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT StudyLaassouli Abdelmounaim0Moulaoui Lhouceine1Najim Abdelhafid2Archi Marouane3Karouchi Mohamed4Rahmani Khalid5Lachtioui Youssef6Bajjou Omar7Laboratory of Engineering in Chemistry and Physics of Matter (LICPM), Faculty of Sciences and Technics, Sultan Moulay Slimane UniversityResearch Laboratory in Physics and Sciences for Engineers (LRPSI), Poly-disciplinary Faculty, Sultan Moulay Slimane UniversityLaboratory of Engineering in Chemistry and Physics of Matter (LICPM), Faculty of Sciences and Technics, Sultan Moulay Slimane UniversityResearch Laboratory in Physics and Sciences for Engineers (LRPSI), Poly-disciplinary Faculty, Sultan Moulay Slimane UniversityLaboratory of Engineering in Chemistry and Physics of Matter (LICPM), Faculty of Sciences and Technics, Sultan Moulay Slimane UniversityPSES, ERC, Ecole Normale Supérieure, Mohammed V University in RabatLaboratory of Engineering in Chemistry and Physics of Matter (LICPM), Faculty of Sciences and Technics, Sultan Moulay Slimane UniversityLaboratory of Engineering in Chemistry and Physics of Matter (LICPM), Faculty of Sciences and Technics, Sultan Moulay Slimane UniversityOrganic-inorganic hybrid perovskites have emerged as promising materials for photovoltaic applications. This study investigates the impact of chlorine (Cl) doping on the electronic and optical properties of the perovskite CH3NH3SnI3 (MA-SnI3) using density functional theory (DFT) calculations. We explore Cl doping concentrations of 8.33%, 16.66%, and 25%, analyzing the resulting changes in bandgap, density of states, and absorption coefficient. DFT calculations reveal a significant reduction in the bandgap with increasing Cl concentration, shifting from 1.055 eV for the methylammonium tin iodide structure to 0.727 eV, 0.731 eV, and 0.792 eV for the doped structures, respectively. Analysis of the density of states highlights the influence of Cl on the electronic structure. Furthermore, the absorption coefficient increases within the visible range, suggesting enhanced light absorption capabilities. Our results are consistent with experimental observations, validating the accuracy of DFT as a tool for studying Cl-doped MA-SnI3 perovskites and providing insights into their potential for solar cell applications.https://www.e3s-conferences.org/articles/e3sconf/pdf/2025/01/e3sconf_icegc2024_00013.pdf |
| spellingShingle | Laassouli Abdelmounaim Moulaoui Lhouceine Najim Abdelhafid Archi Marouane Karouchi Mohamed Rahmani Khalid Lachtioui Youssef Bajjou Omar Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study E3S Web of Conferences |
| title | Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study |
| title_full | Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study |
| title_fullStr | Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study |
| title_full_unstemmed | Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study |
| title_short | Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study |
| title_sort | electronic and optical properties of cl doped ch3nh3sni3 perovskite a dft study |
| url | https://www.e3s-conferences.org/articles/e3sconf/pdf/2025/01/e3sconf_icegc2024_00013.pdf |
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