Thioether Bond Modification Enables Boosted Photovoltaic Performance of Non-Fullerene Polymer Solar Cells.

A small-molecule nonfullerene acceptor, ITIC-S, bearing fused heptacyclic benzodi(cyclopentadithiophene) core with thioether bond substituted thiophene, is designed, synthesized, and compared with its alkyl substituted analog, ITIC2. Compared with ITIC2, ITIC-S with thioether bond exhibits higher electron mobility, slightly larger optical band gap, and similar absorption. The active layer incorporating ITIC-S and the wide-bandgap polymeric donor PBDB-T-SF displays a smaller crystalline coherent length of - stacking, more balanced mobilities, weaker bimolecular recombination, and more effective charge collection than its PBDB-T-SF:ITIC2 counterpart. Accordingly, polymer solar cells incorporating ITIC-S and PBDB-T-SF demonstrate a fill factor (FF) of 66.8% and a champion power conversion efficiency (PCE) of 11.6%, exceeding those of PBDB-T-SF:ITIC2 blend (PCE = 10.1% with FF = 59.7%), which shows that the thioether bond substitution strategy is an easy yet viable way for designing high-performing electron acceptor.

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