Synthesis of triphenylamine-based molecules with cyan terminals and their application for organic solar cells

•Four triphenylamine (TPA)-based molecules SM1 with no cyan terminal, SM2, SM3 and SM4 with cyan terminal were prepared.•Cyan terminal has a significant influence on the optical and electronic properties of these small molecules.•The time-dependent density functional theory calculation for the molecules was performed to further study the electronic structure of these molecules. Four triphenylamine (TPA)-based molecules SM1 with no cyan terminal, SM2, SM3 and SM4 with cyan terminal were prepared via Knoevenagel and Stille-coupling reaction to study their optical, electronic and photovoltaic properties. The cyan terminal has a significant influence on the optical and electronic properties of the resulting molecules. The solution processed organic solar cells (OSCs) based on the obtained molecule donors were also fabricated to study their photovoltaic performances. The most efficient OSCs based on SM2 exhibited the power conversion efficiency (PCE) of 1.51% with open-circuit voltage (Voc) of 0.89V, short current density (Jsc) of 5.80mAcm−2 and fill factor (FF) of 0.29.