摘要：Synergistic optimization of donor-acceptor blend morphologyis a hurdle in the path of realizing efficient non-fullerene small-molecule organic solar cells(NFSMOSCs)due to the anisotropic conjugated backbones of both donor and ***,developing a facile molecular design strategy to effectively regulate the crystalline properties of photoactive materials,and thus,enable the optimization of blend morphology is of vital *** this study,a new donor molecule B1,comprising phenyl-substituted benzodithiophene(BDT)central unit,exhibits strong interaction with the non-fullerene acceptor BO-4 Cl in comparison with its corresponding thiophene-substituted BDT-based material,*** a result,the B1 is affected and induced from an edgeon to a face-on orientation by the acceptor,while the BTR and the acceptor behave individually for the similar molecular orientation in pristine and blend films according to grazing incidence wide angle X-ray scattering *** means the donor-acceptor blend morphology is synergistically optimized in the B1 system,and the B1:BO-4 Cl-based devices achieve an outstanding power conversion efficiency(PCE)of 15.3%,further certified to be 15.1%by the National Institute of Metrology,*** results demonstrate a simple and effective strategy to improve the crystalline properties of the donor molecule as well as synergistically optimize the morphology of the all-small-molecule system,leading to the high-performance NFSM-OSCs.

摘要：端基结构对于有机太阳能电池(OSCs)中非富勒烯受体(NFAs)的光电性能具有重要影响.本文设计合成了3种新型芳环取代的酰亚胺结构的端基(IIC-Ph, IIC-PhBr和IIC-Ph2F),并将其用于制备受体-给体(受体)给体-受体(A-DA′D-A)型NFAs(BTP-IIC-Ph, BTP-IIC-PhBr和BTP-IIC-Ph2F).紫外-可见-近红外吸收光谱对比和理论模拟结果表明,相比于IIC-Ph端基, IIC-PhBr和IIC-Ph2F端基具有更强的吸电子能力,增强了NFAs的分子内电荷转移效应(ICT),促使了吸收红移.端基苯环上强吸电子的溴原子和氟原子的引入,降低了A-DA′D-A型受体的前线轨道能级.基于BTP-IIC-Ph, BTP-IIC-PhBr和BTP-IIC-Ph2F的二元电池分别获得了13.54%, 11.84%和11.58%的能量转换效率(PCEs).相比于BTP-IIC-PhBr和BTP-IIC-Ph2F,基于BTP-IIC-Ph的电池表现出更好的光伏性能,这主要归因于其较高的最低未占有轨道能级(LUMO)所导致的较高开路电压(VOC),以及更好的激子解离能力和更弱的陷阱辅助载流子复合.