Recently, hybrid (organic–inorganic) metal halide perovskites have gained significant attention due to their excellent performance in optoelectronics and photovoltaics (PV). Single-junction PV cells made from these materials have achieved record efficiencies of over 25%, with the potential for further improvement in the future. The crystal structure of organohalide perovskite semiconductors plays a crucial role in the success of perovskites. In this study, we used classical all-atom molecular dynamics simulations to investigate the dynamics of ionic precursors as they form organic halide perovskite units in the presence of water as a solvent. During the analysis of radial distribution functions, interaction energies, hydrogen bonding, and diffusion coefficients, it was confirmed that organic precursors aggregate in the absence of water and disperse in the presence of water. The interaction energies also showed that the organic precursors of the perovskite have weaker interactions with Pb than the other components of the perovskite. The hydrogen bonding analysis revealed that the number of hydrogen bonds between the organic precursors and Cl decreases in the presence of water, but hydrogen bonds form between the organic precursors/water and Cl/water. Additionally, the diffusion coefficients of the organic precursors were found to be in the following increasing order: 2,2-(ethylenedioxy) bis ethylammonium (EDBE²⁺) < guanidium (GA⁺) < phenethylammonium (PEA⁺) < iso-butylammonium (Iso-BA⁺).

中文翻译：

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在分子水平上洞察水存在下各种有机卤化物钙钛矿前体的钙钛矿太阳能电池形成

近年来，杂化（有机-无机）金属卤化物钙钛矿因其在光电和光伏（PV）领域的优异性能而受到广泛关注。由这些材料制成的单结光伏电池已实现超过 25% 的创纪录效率，并且未来还有进一步改进的潜力。有机卤化物钙钛矿半导体的晶体结构对于钙钛矿的成功起着至关重要的作用。在这项研究中，我们使用经典的全原子分子动力学模拟来研究离子前体在水作为溶剂的情况下形成有机卤化物钙钛矿单元的动力学。在分析径向分布函数、相互作用能、氢键和扩散系数时，已证实有机前体在没有水的情况下聚集并且在水存在的情况下分散。相互作用能还表明，钙钛矿的有机前驱体与 Pb 的相互作用比钙钛矿的其他组分更弱。氢键分析表明，在水存在下，有机前体和Cl之间的氢键数量减少，但有机前体/水和Cl/水之间形成氢键。此外，发现有机前驱体的扩散系数按以下递增顺序排列：2,2-(乙撑二氧基)双乙基铵(EDBE 氢键分析表明，在水存在下，有机前体和Cl之间的氢键数量减少，但有机前体/水和Cl/水之间形成氢键。此外，发现有机前驱体的扩散系数按以下递增顺序排列：2,2-(乙撑二氧基)双乙基铵(EDBE 氢键分析表明，在水存在下，有机前体和Cl之间的氢键数量减少，但有机前体/水和Cl/水之间形成氢键。此外，发现有机前驱体的扩散系数按以下递增顺序排列：2,2-(乙撑二氧基)双乙基铵(EDBE²⁺ ) < 胍 (GA ⁺ ) < 苯乙基铵 (PEA ⁺ ) < 异丁基铵 (Iso-BA ⁺ )。