Side chain effect on conjugated polymer/fullerene interfaces in organic solar cells: a DFT study.

Considerable experimental research has been conducted on the influence of polymer alkyl side chains on the performance of bulk heterojunction organic solar cells. However, greater insight into the role of alkyl side chains in the polymer/fullerene interfacial regions is still needed. Using the dispersion-corrected density functional theory, we investigate the effect of alkyl side chains on the binding energies and electronic structures of various molecular pairings of fullerenes and monomers of organic copolymers (e.