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End group engineering on the side chain of π-conjugated donor polymers is explored as an effective way to develop efficient photovoltaic devices. In this work, we designed and synthesized three new π-conjugated polymers (PBDT-BZ-1, PBDT-S-BZ, and PBDT-BZ-F) with terminal aryl end groups on the side chain of chlorine-substituted benzo­[1,2-b:4,5b′]­dithiophene (BDT). End group modifications showed notable changes in energy levels, dipole moments, exciton lifetimes, energy losses, and charge transport properties. Remarkably, the three new polymers paired with IT-4F (halogen-free solvent processed/toluene:DPE) displayed high power conversion efficiencies (PCEs) compared to a polymer (PBDT-Al-5) without a terminal end group (PCE of 7.32%). Interestingly, PBDT-S-BZ:IT-4F (PCE of 13.73%) showed a higher PCE than the benchmark PM7:IT-4F. The improved performance of PBDT-S-BZ well correlates with its improved charge mobility, well-interdigitated surface morphology, and high miscibility with a low Flory–Huggins interaction parameter (1.253). Thus, we successfully established a correlation between the end group engineering and bulk properties of the new polymers for realizing the high performance of halogen-free nonfullerene organic solar cells.

Emerging organic solar cells based on a ternary strategy is one of the most effective methods for improving the blend film morphology, absorption ability, and device performances. On the other hand, this strategy has had very limited success in all-polymer solar cells (all-PSCs) because of the scarcity of new polymers and the challenges faced during third component optimization. Herein, highly efficient ternary all-PSCs were developed from siloxane-functionalized side chains with a wideband-gap (E g ) polymer, Si-BDT, which is blended with a medium and ultra-narrow E g polymer donor and acceptor, PTB7-Th, and DCNBT-TPIC. An impressive power conversion efficiency (PCE) of 13.45% was achieved in the ternary all-PSCs [PTB7-Th(0.6):Si-BDT(0.4):DCNBT-TPIC(0.6)] with the addition of 0.4 wt equivalent Si-BDT into binary all-PSCs [PTB7-Th(1):DCNBT-TPIC(0.6) PCE of 10.11%]. In contrast, the binary all-PSCs with a Si-BDT(1):DCNBT-TPIC(0.6) active layer only exhibited a good PCE of 9.92%. More importantly, the siloxane-functionalized side chains increase the light-absorption ability, carrier mobility, blend miscibility, and film morphology in ternary devices compared to those of the binary devices. Hence, exciton dissociation, charge carrier transport, and suppressed recombination properties were facilitated. In the presence of Si-BDT, both binary and ternary all-PSCs PCEs are significantly improved. Indeed, 13.45% PCE is one of the best values reported for all-PSCs except for those based on polymerized small molecule acceptors. In addition, the ternary all-PSCs showed excellent environmental and thermal stabilities with 95 and 84% of the initial PCE retained after 900 and 500 h, respectively. These results offer effective device engineering, providing a new avenue for improving the device performance in ternary all-PSCs.

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