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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2511.22136 |
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| _version_ | 1866915640491638784 |
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| author | Wen, Xin Yao, Zhiyi Li, Wenzhuo Ning, Zhijun Zheng, Fan |
| author_facet | Wen, Xin Yao, Zhiyi Li, Wenzhuo Ning, Zhijun Zheng, Fan |
| contents | Understanding the mechanisms of UV-induced degradation is crucial for enhancing the UV stability of perovskite solar cells. The UV-driven structural dynamics of CH3NH3PbI3 (MAPbI3) are investigated using real-time TDDFT simulations, revealing that under the electron and hole excitation, the distortion of the inorganic framework (PbI) is primarily driven by the electron occupation of Pb-p and I-p antibonding states, whereas in the hole case, it is mainly governed by the direct cooling induced distortion. We also find that UV accelerates the rotation of MA+ molecules. Further, a BDO molecule is introduced as a passivant, which suppresses structural distortions and provides multi-phonon channels to dissipate carrier cooling energy. Experimental results confirm the UV-protective role of BDO, with suppressed PbI2 formation and improved device stability. These results clarify the mechanism of the UV-induced degradation in the MAPbI3 perovskite and further elucidate how passivation molecules enhance UV stability. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_22136 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Unraveling UV Stability in Metal Halide Perovskites: From Degradation Mechanisms to Molecular Passivation Wen, Xin Yao, Zhiyi Li, Wenzhuo Ning, Zhijun Zheng, Fan Materials Science Understanding the mechanisms of UV-induced degradation is crucial for enhancing the UV stability of perovskite solar cells. The UV-driven structural dynamics of CH3NH3PbI3 (MAPbI3) are investigated using real-time TDDFT simulations, revealing that under the electron and hole excitation, the distortion of the inorganic framework (PbI) is primarily driven by the electron occupation of Pb-p and I-p antibonding states, whereas in the hole case, it is mainly governed by the direct cooling induced distortion. We also find that UV accelerates the rotation of MA+ molecules. Further, a BDO molecule is introduced as a passivant, which suppresses structural distortions and provides multi-phonon channels to dissipate carrier cooling energy. Experimental results confirm the UV-protective role of BDO, with suppressed PbI2 formation and improved device stability. These results clarify the mechanism of the UV-induced degradation in the MAPbI3 perovskite and further elucidate how passivation molecules enhance UV stability. |
| title | Unraveling UV Stability in Metal Halide Perovskites: From Degradation Mechanisms to Molecular Passivation |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.22136 |