Crystallographic Understanding of Photoelectric Properties for C60 Derivatives Applicable as Electron Transporting Materials in Perovskite Solar Cells

Hundreds of C60 derivatives stand out as electrontransporting materials(ETMs), for example, in perovskite solar cells(PSCs), due to their properties on electron extraction or defect passivation. However, it still lacks of guidelines to update C60-based ETMs with excellent photoelectric properties. In this work, crystallographic data of eight C60-based ETMs, including pristine C60 and the well-known PCBM as well as six newly synthesized fullerenes, are analyzed to establish the connections between derivatized structures and photoelectric properties for the typical carbon cluster of C60. In terms of packing centroid-centroid distance between neighboring carbon cages, the crystallographic data are useful for probing photoelectric properties, such as electrochemical properties, electron mobility and photovoltaic performances, and therefore facilitate to design novel C60-based ETMs for PSCs with high performances.