End-Group Modifications with Bromine and Methyl in Nonfullerene Acceptors: The Effect of Isomerism

The development of isomeric molecules has been widely exploited in molecular structures associated with organic solar cells (OSC) and is an effective pathway to finely tune the photoelectric properties and device performance. The molecular properties of nonfullerene acceptors and the morphology of blend films can be effectively controlled by manipulating isomeric substituent positions on benzene-fused end-capping groups (EG) in acceptors. Here, three isomeric EGs were designed and synthesized which simultaneously possess an electron-withdrawing bromine and an electron-donating methyl substituent. By linking three isomeric EGs, (Br,Me), (Br,Me)-1, and (Br,Me)-2 each with the BTP-CHO core, three isomeric small-molecule acceptors (SMA) were obtained. The power conversion efficiency (PCE) of PM6:BTP-(Br,Me)-1-based OSCs is 13.43%, is much higher than that of PM6:BTP-(Br,Me)- (11.92%) and PM6:BTP-(Br,Me)-2- (11.08%) based devices. Our results show that isomeric EGs can provide strategies to tune the absorption spectra of SMAs, intramolecular charge transfer (ICT) and electron mobility of organic semiconductor device, and ultimately increase the performance of nonfullerene acceptors.