Formation of Lead Halide Perovskite Precursors in Solution: Insight from Electronic?Structure Theory

Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into evolution these materials thin films for solar cells. Using density-functional theory in conjunction with polarizable continuum model, we investigate 18 complexes chemical formula PbX$_2$M$_4$, where X = Cl, Br, I and M are common solvent molecules. Through analysis structural properties, binding energies, charge distributions, clarify role halogen species molecules LH precursors. We find that interatomic distances critically affected by species, while energetic stability driven coordination backbones. Regardless solvent, iodide more strongly bound than others. Based on distribution analysis, all bind covalently backbones Pb-I Pb-Br bonds lose ionicity solution. Our results contribute physical properties offer a valuable starting point further investigations their crystalline intermediates.