Mechanistic Exploration of Determinants for the Fullerene@FASnI3 Interface Stability: Surface Termination and Monovalent Cation Rotation

The investigation into the interfacial properties between fullerene compounds and Sn-based perovskites (Sn-PVSK) holds extraordinary significance for advancing efficient and stable Pb-free perovskite solar cells. This study is the first theoretical exploration to examine their interfacial properties using Ab initio molecular dynamics (AIMD) simulations and trajectory analysis methods with C60@FASnI