End group tuning in small molecule donors for non-fullerene organic solar cells

Two novel small molecules, which consist of electron donating benzodithiophene core bridged through bithiophene n-spacer with terminal either dicyanovinyl (DCV-Me) or n-butyl cyanoester (CNAB) electron-withdrawing groups, were designed and used as donor materials for all-small molecule OSCs (all-SM-OSCs) with a non-fullerene acceptor (IDIC). The novel donor oligomers were firstly characterized by thermal gravimetric analysis, differential scanning calorimetry, UV-Vis spectroscopy, and cyclic voltammetry as well as studied by density functional theory calculations. The simple change of the DCV-Me to CNAB group leads to more pronounced crystallinity, higher solubility and higher energy levels in the donor BDT-2T-CNAB. The photovoltaic devices based on the BDT-2T-CNAB:IDIC blend exhibit higher short-circuit current (J(sc)) and fill factor, and thus much higher power conversion efficiency (PCE) of 6.17% than those of BDT-2T-DCV-Me:IDIC devices (1.56%). Compared to the BDT-2T-DCV-Me system, the BDT-2T-CNAB based device shows smoother film surface morphology, and superior exciton dissociation, charge generation and charge carrier mobilities as well as lower non-geminate recombination losses. The results clearly demonstrate that the design of new small molecule donors for high-performance all-SM-OSCs should aim to choose suitable end acceptor units, among which the alkyl cyanoester groups are one of the most promising.