Evaluation of C60 and C70 analogs bearing Cyclo‐meta‐Phenylene faces as improved devices for Polymer:Fullerene solar cells from DFT calculations

A new structure for spherical fullerene is evaluated involving sixty phenylene rings, replacing every C-vertex from C60, which is based on the isolated-pentagon-rule (IPR) motif based on a cyclo‐meta‐phenylene derivatives reported by Isobe group, resulting in superstructures mimicking C60 (1). Density functional theory calculation shows its stability and properties, also predicting a related C70 counterpart (2), and nano-onions incorporating C60 and C70 inside 1 and 2. These species are attractive targets of 0D-covalent organic frameworks (0D-COF) related to hollow fullerenes, which can be extended to other sp (Taylor et al., 1990) [2]-based species. The obtained structures show increased redox potentials in a larger π-surface area in comparison to C60 and C70, which are of relevance for photovoltaic applications. © 2020 Elsevier Ltd.