Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications

The achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed molecules display a narrow optical band gap, exhibiting a red shift in the absorption spectrum. The developed molecules (YM1-YM5) express high mobility of electrons and holes in the active layer of OSCs (organic solar cells). In addition, high open-circuit voltage (Voc) values with maximum charge density shifting are noted in designed molecules. YM1-YM5 is also associated with low binding energy and excitation energy. This work proves that noncovalent conformational locking is favourable for improving PCE devices.