First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub>
In this study, we investigate the influence of the halogen elements bromine (Br) and chlorine (Cl) on iodine defect properties primarily in FAPbI<sub>3</sub> through first-principles calculations, aiming to understand the effect of high defect densities on the efficiency of organic–inorg...
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MDPI AG
2025-06-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/15/13/981 |
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| author | Jiaqi Dai Wenchao Tang Tingfeng Li Cuiping Xu Min Zhao Peiqi Ji Xiaolei Li Fengming Zhang Hongling Cai Xiaoshan Wu |
| author_facet | Jiaqi Dai Wenchao Tang Tingfeng Li Cuiping Xu Min Zhao Peiqi Ji Xiaolei Li Fengming Zhang Hongling Cai Xiaoshan Wu |
| author_sort | Jiaqi Dai |
| collection | DOAJ |
| description | In this study, we investigate the influence of the halogen elements bromine (Br) and chlorine (Cl) on iodine defect properties primarily in FAPbI<sub>3</sub> through first-principles calculations, aiming to understand the effect of high defect densities on the efficiency of organic–inorganic hybrid perovskite cells. The results indicate that Br and Cl interstitials minimally alter the overall band structure of FAPbI<sub>3</sub> but significantly modify the defect energy levels. Br and Cl interstitials, with defect states closer to the valence band and lower formation energies, effectively convert deep-level traps induced by iodine interstitials (I<sub>i</sub>) into shallow-level traps. This conversion enhances carrier transport by reducing non-radiative recombination while preserving light absorption efficiency. Excess Br/Cl co-doping in FAPbI<sub>3</sub> synthesis thereby suppresses non-radiative recombination and mitigates the detrimental effects of iodide-related defects. |
| format | Article |
| id | doaj-art-24f38dcea8c14165b8e9757336afa595 |
| institution | DOAJ |
| issn | 2079-4991 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj-art-24f38dcea8c14165b8e9757336afa5952025-08-20T03:16:42ZengMDPI AGNanomaterials2079-49912025-06-01151398110.3390/nano15130981First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub>Jiaqi Dai0Wenchao Tang1Tingfeng Li2Cuiping Xu3Min Zhao4Peiqi Ji5Xiaolei Li6Fengming Zhang7Hongling Cai8Xiaoshan Wu9National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaNational Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, ChinaIn this study, we investigate the influence of the halogen elements bromine (Br) and chlorine (Cl) on iodine defect properties primarily in FAPbI<sub>3</sub> through first-principles calculations, aiming to understand the effect of high defect densities on the efficiency of organic–inorganic hybrid perovskite cells. The results indicate that Br and Cl interstitials minimally alter the overall band structure of FAPbI<sub>3</sub> but significantly modify the defect energy levels. Br and Cl interstitials, with defect states closer to the valence band and lower formation energies, effectively convert deep-level traps induced by iodine interstitials (I<sub>i</sub>) into shallow-level traps. This conversion enhances carrier transport by reducing non-radiative recombination while preserving light absorption efficiency. Excess Br/Cl co-doping in FAPbI<sub>3</sub> synthesis thereby suppresses non-radiative recombination and mitigates the detrimental effects of iodide-related defects.https://www.mdpi.com/2079-4991/15/13/981halide perovskitepoint defecttrap levelfirst-principle calculation |
| spellingShingle | Jiaqi Dai Wenchao Tang Tingfeng Li Cuiping Xu Min Zhao Peiqi Ji Xiaolei Li Fengming Zhang Hongling Cai Xiaoshan Wu First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub> Nanomaterials halide perovskite point defect trap level first-principle calculation |
| title | First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub> |
| title_full | First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub> |
| title_fullStr | First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub> |
| title_full_unstemmed | First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub> |
| title_short | First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub> |
| title_sort | first principles study of halide modulation on deep level traps in fapbi sub 3 sub |
| topic | halide perovskite point defect trap level first-principle calculation |
| url | https://www.mdpi.com/2079-4991/15/13/981 |
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