The correlation of alkyl chain modulation and the efficiency of Y-series non-fullerene acceptor: A DFT approach

Y6, a highly efficient non-fullerene acceptor, could present distinctly different power conversion efficiency in organic solar cells when its alkyl side chains are replaced by others. However, the underlying mechanism is still unclear. To dissect this point, ten kinds of Y-series acceptors with variant side chains are studied. The density functional theory is used to calculate their ground geometry, frontier molecular orbital, ultraviolet–visible absorption spectra, the free energy of solvation, intramolecular electron transfer, and electronic structures on the excited state in chloroform. Results reveal that the presence of the branched R1 could reduce the dihedral angle and balance the planarity of molecular skeletons. The free energy of solvation is less than −1.5 eV and R2 has a greater impact on it than R1. Acceptors with longer R2 have better light absorption between 400 nm and 600 nm. Molecular dynamics simulation is also applied to the blending films with these acceptors and PM6. Molecules that possess branched R1 and longer R2 have a better morphology and are found to be promising candidates for highly efficient acceptors.