Insight into Perovskite Solar Cell Formation for Various Organohalides Perovskite Precursors in the Presence of Water at the Molecular Level

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