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Methylammonium lead triiodide (CH3NH3PbI3) perovskite solar cell is a gem inthe list of photovoltaic semiconductors. Although there are numerousfundamental and technological questions yet to be addressed covering variousaspects of this system for its commercialization, this study has employedfirst-principles DFT to model the [PbI6(CH3NH3)n]m zero-dimensionalnanoclusters. Using the calculated binding energy landscapes, it has answeredthe question: why the corner-sharing PbI6 octahedron is surrounded by eightunits of the organic cation in the large-scale supramolecular structures of theCH3NH3PbI3 system in 3D? The synergistic effect of the methylammonium, as wellas the consequence of positive and negative cooperative effects associated withintermolecular hydrogen bonding on the supramolecular evolution of theCH3NH3PbI3 crystals is briefly outlined.

Why Do Eight Units of Methylammonium Enclose PbI6 Octahedron in  Large-Scale Crystals of Methylammonium Lead Iodide Perovskite Solar Cell? An  Answer from First-Principles Study