Fluorinated Benzodipyrrole-Based Non-Fullerene Acceptors with Chlorinated End Groups Exhibiting Fluorine-Chlorine Interactions for Suppressed Charge Recombination in Organic Photovoltaics.

ABSTRACT: Two terminal-chlorinated ortho-benzodipyrrole (o-BDP)-based non-fullerene acceptors (NFAs), CFB-Cl and CMB-Cl, were designed and synthesized by incorporating fluorine or methyl substituents on the o-BDP core, respectively. Compared to their terminal-fluorinated counterparts, both NFAs exhibit red-shifted absorption, higher melting points, and stronger intermolecular interactions, attributed to the introduction of chlorinated end groups. Single-crystal X-ray analysis of CFB-Cl revealed a compact three-dimensional kaleidoscopic packing network stabilized by unique F···Cl halogen interactions between the fluorinated o-BDP core and the chlorinated end group, leading to a short π-π stacking distance of 3.38 Å and enhanced charge transport. Consequently, PM6:CFB-Cl de

SUBMITTER: Wang YB 

PROVIDER: S-EPMC12926939 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature