Amplifying the photovoltaic properties of phenylene dithiophene core based non-fused ring by engineering the terminal acceptors modification to enhance the efficiency of organic solar cells.

In this study, a series of eight non-fused rings-based semiconducting acceptors (AR1-AR8) were computationally developed by making modifications to the parent molecule (PTICO). In this study, a DFT analysis was conducted at an accurately chosen level of theory to gather a comprehensive inventory of the optoelectronic characteristics of AR1-AR8 and PTICO. The findings indicate that all recently developed molecules exhibit a bathochromic shift in their maximum UV-visible absorbance (λmax) with a smaller band gap (Eg). AR1 has demonstrated the most significant red shift in UV-visible absorbance and possesses the smallest Eg when compared to other recently developed acceptors. AR2 acceptor has shown the best results both as electron and hole-transporting materials owing to its smallest value of reorganization energy for electrons and holes. J61 donor was engaged to calculate the open-circuit voltage (VOC) and the highest VOC with maximum FF % value was observed in AR4. The investigation of charge transfer was also conducted utilizing J61 in conjunction with the AR4 acceptor. Natural transition orbitals (NTO) have also been inspected to recognize the percentage electron transport contribution (% ETC) from the ground state to the first excites state (S0 to S1). The findings of this research suggest that the modified acceptors exhibit potential for practical implementation in the development of organic solar cells that possess improved photovoltaic performance.