The Evidence for Fullerene Aggregation in High‐Performance Small‐Molecule Solar Cells by Molecular Dynamics Simulation

All‐atom molecular dynamics simulations are used to study the micromorphology of two representative small‐molecule‐based organic photovoltaics systems, DRCN7T and DERHD7T. It is found that with the introduction of dicyanomethylene groups to replace the thio groups in DERHD7T, the fullerenes in DRCN7T‐based system exhibit stronger aggregation, and the dicyanomethylene groups also form regular configurations with fullerenes for more efficient electron transfer.