Abstract
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+).