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Yujie Shen from our research group has published a paper in JACS Au, titled "Insights into the Dynamic Electron–Hole Separation Process Induced by a Trapped Electron in Lead Halide Perovskites in the Presence of Solutions." This study, using ab initio molecular dynamics simulations, unveils the dynamic electron–hole separation process in metal halide perovskite (CH₃NH₃PbI₃) under HI solution, providing new insights into charge carrier migration and material degradation mechanisms.

The research demonstrates that a photogenerated electron trapped at a Pb²⁺ ion can trigger significant electron–hole separation. In this process, the separated electron transfers to a Pb⁺ ion, forming a neutral Pb⁰ atom, while the hole is trapped in an I₂⁻ dimer. This mechanism not only explains carrier transport in perovskites but also sheds light on their instability in humid environments. Moreover, a comparative analysis of CH₃NH₃PbI₃ and CH₃NH₃PbCl₃ reveals that CH₃NH₃PbI₃ is more reactive but less stable than CH₃NH₃PbCl₃.

These findings provide valuable guidance for designing high-efficiency and stable perovskite materials, contributing to the advancement of perovskite solar cell technology.




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