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The esoteric importance of intermolecular hydrogen bonding interaction todesign novel methylammonium trihalide organic-inorganic hybrid perovskite solarcell materials is uncovered, establishing the unified structure-propertyrelationship between the calculated Y...H intermolecular hydrogen bondingdistance and the experimentally reported onset of optical absorption (bandgap)for the bulk geometries of the ten-membered methylammonium lead trihalide(CH3NH3PbY3) perovskite solar cell series, where Y = X (X = Cl, Br, I) and themixed halogen derivatives. The same relationship is also revealed for theten-membered methylammonium tin trihalide (CH3NH3SnY3) perovskite solar cellseries. The relationship unequivocally demonstrates that the intermolecularhydrogen bonding interaction does not only enforce the aforesaid materials tobecome functional for optoelectronic application, but also serve as an asset topartially address the often debated question what is the role played by theCH3NH3+ organic cation.

Unraveling a Structure-Property Relationship for Methylammonium Lead/Tin Trihalide Organic-Inorganic Hybrid Perovskite Solar Cells