Regiospecific Incorporation of Fluorine Atoms in Polythiophene Derivatives for Efficient Organic Solar Cells

Derivatives of polythiophene (PT) have garnered considerable attention in organic solar cells (OSCs) because of their relatively uncomplicated molecular structures and cost-effective synthesis. Herein, we have developed two regioisomeric fluorinated PT donors, PEI3T-FITVT and PEI3T-FOTVT, to realize efficient OSCs. PEI3T-FITVT and PEI3T-FOTVT are strategically designed with different fluorine atom arrangements on thiophene-vinyl-thiophene (TVT) units. Notably, PEI3T-FOTVT possesses enhanced backbone planarity induced by F···S noncovalent interactions between two constituent building blocks. Consequently, PEI3T-FOTVT with the higher aggregation and crystalline properties leads to a 2.5-fold increase in hole mobility over PEI3T-FITVT (from 1.4 × 10^-4 to 3.6 × 10^-4 cm² V^-1 s^-1). Furthermore, PEI3T-FOTVT exhibits higher domain purity than PEI3T-FITVT, leading to faster charge transport and reduced charge recombination in OSC devices. These characteristics lead to a higher power conversion efficiency of 14.4% for PEI3T-FOTVT-based OSCs, compared to 12.9% for PEI3T-FITVT-based OSCs.