Low Energetic Disorder in Small-Molecule Non-Fullerene Electron Acceptors

The energetic disorder in representative small-molecule non-fullerene electron acceptors (SM-NFAs) exploited in high-efficiency organic solar cells, is quantified via the combination of molecular dynamics simulations and long-range corrected density functional theory calculations. Our results underline that, with respect to the common fullerene acceptor PC71BM, the total energetic disorder related to these SM-NFAs is reduced by as much as one-third. These results help rationalize the origin of the low voltage losses measured in efficient SM-NFA-based organic solar cells.