Identifying the impact of water on iodoplumbate complexes in various solutions is essential for linking the coordination environment of the perovskite precursor to its final perovskite solar cell (PSC) properties. In this study, we propose a digital twin approach based on X-ray absorption fine structure and molecular dynamic simulation to investigate the structure evolution of iodoplumbate complexes in precursor solutions as a function of storage time under a constant humidity environment. A full picture about what water does in the perovskite formation process is brought out, and the “making and breaking” role of water molecules is uncovered to link the structure of iodoplumbate complexes to its final properties. This study sheds light on a full picture about what water does in the perovskite formation process and the role of water, which will lead to developing water-involved strategies for consistent PSC fabrication under ambient conditions.

中文翻译：

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水调卤化铅钙钛矿前驱体溶液：钙钛矿结构的制作与破坏

确定水对各种溶液中碘铅酸盐络合物的影响对于将钙钛矿前体的配位环境与其最终钙钛矿太阳能电池 (PSC) 特性联系起来至关重要。在这项研究中，我们提出了一种基于 X 射线吸收精细结构和分子动力学模拟的数字孪生方法，以研究在恒定湿度环境下，前体溶液中碘铅酸盐配合物的结构演变随储存时间的变化。全面介绍了水在钙钛矿形成过程中的作用，并揭示了水分子的“制造和破坏”作用，将碘铅酸盐配合物的结构与其最终性质联系起来。这项研究揭示了水在钙钛矿形成过程中的作用以及水的作用的全貌，