Linear-Shaped Low-Bandgap Asymmetric Conjugated Donor Molecule for Fabrication of Bulk Heterojunction Small-Molecule...

A linear-shaped small organic molecule (E)-4-(5-(3,5-dimethoxy-styryl)thiophen-2-yl)-7-(5″-hexyl-[2,2':5',2″-terthiophen]-5-yl)benzo[c][1,2,5]thiadiazole (MBTR) comprising a benzothiadiazole (BTD) acceptor linked with the terminal donors bithiophene and dimethoxy vinylbenzene through a π-bridge thiophene was synthesized and analyzed. The MBTR efficiently tuned the thermal, absorption, and emission characteristics to enhance the molecular packing and aggregation behaviors in the solid state. The obtained optical bandgap of 1.86 eV and low-lying highest occupied molecular orbital (HOMO) level of -5.42 eV efficiently lowered the energy losses in the fabricated devices, thereby achieving enhanced photovoltaic performances. The optimized MBTR:PC₇₁BM (1:2.5 w/w%) fullerene-based devices showed a maximum power conversion efficiency (PCE) of 7.05%, with an open-circuit voltage (V_OC) of 0.943 V, short-circuit current density (J_SC) of 12.63 mA/cm², and fill factor (FF) of 59.2%. With the addition of 3% 1,8-diiodooctane (DIO), the PCE improved to 8.76% with a high V_OC of 1.02 V, J_SC of 13.78 mA/cm², and FF of 62.3%, which are associated with improved charge transport at the donor/acceptor interfaces owing to the fibrous active layer morphology and favorable phase separation. These results demonstrate that the introduction of suitable donor/acceptor groups in molecular design and device engineering is an effective approach to enhancing the photovoltaic performances of organic solar cells.