Previously, conjugated polymers and fullerene derivatives as the light absorption layer (or active layer) are mainly used to fabricate OSCs. [7] However, fullerene derivatives have some inherent disadvantages, such as high-cost, [8,9] weak absorption, [10,11] nonadjustable energy levels, [12,13] etc. In recent several years, researchers have turned their attention to nonfullerene acceptors (NFAs). Among them, fused ring electron acceptors (FREAs) play dominate roles in NFAs. [14] Generally, FREAs comprise a large electron-rich ladder-type core unit, forming strong ICT with electron-withdrawing end-groups. [14][15][16] Besides, the bulky side chains of FREAs can suppress the aggregation and ensure the acceptor molecules good solubilities. [17,18] Nowadays, the power conversion efficiencies (PCEs) of single and tandem junction OSCs based on FREAs have exceeded 19% [19] and 20% [20] respectively. However, the synthesis of FREAs often needs multi-steps and involves low-yield ring-closing reactions, resulting in high-cost and intensive labor consuming. [21,22] To solve this dilemma, nonfused ring electron acceptors (NFREAs) have received more and more attention recently, which can be modularly synthesized with several steps and greatly reduce the cost of preparation. [23][24][25] At present, the highest PCE of OSCs based on NFREAs is less than 16%, which still stays behind ones based on FREAs. [26] It is necessary to design and synthesize NFREAs with simple structures and high PCEs.Herein, two isomeric NFREAs o-TT-Cl and m-TT-Cl are designed and synthesized with different lateral substituents. Density functional theory (DFT) calculations reveal that these two acceptors both display nearly planar molecular backbones. Differently, o-TT-Cl has a "V" shaped substituent, which distributes at two sides of the molecular backbone. In comparison, m-TT-Cl has a straight substituent, which distributes at only one side of the molecular backbone. Due to the different lateral substituents, o-TT-Cl and m-TT-Cl display different properties, such as solubilities, molecular packing, charge transport mobilities, etc. At last, o-TT-Cl-based OSCs give a PCE 12.84%, which is much higher than that of m-TT-Cl-based ones. This work provides a valuable highperformance molecular design strategy based on side-chain engineering.
Motivatedby simplifying the synthesis of nonfullerene acceptor and establishing the relation between molecular structure and photovoltaic performance, two isomeric nonfused ring electron acceptors (o-TT-Cl and m-TT-Cl), whose properties can be adjusted by changing the side chains, are designed and synthesized with several high-yield steps. o-TT-Cl with V-shaped side chain induces a dominated J-aggregation and displays much better solubility and more ordered packing than m-TT-Cl with linear side chain. Thus, the o-TT-Cl-based blend film generates better phase morphology and charge transport than m-TT-Cl-based one. Finally, the power conversion efficiency of o-TT-Cl-based devices is 12.84%, which is much higher than that of...