Systematic Modeling of N-Type D–A–D Conjugated Small Molecule-Based Nonfullerene Acceptors for Organic Photovoltaics

This study investigates the impact of six novel (SPZ1–SPZ6) small molecular conjugated nonfullerene acceptors (NFAs), for organic solar cells (OSCs). The designed NFAs are characterized by various advanced quantum chemical simulations of density functional theory (DFT) and time-dependent (TD-DFT) approaches. We revealed in-depth information regarding molecules’ structural-property relationship charge transfer and optical absorption characteristics of designed molecules and compared them with synthetic reference molecules (R). The designed SPZ1–SPZ6 molecules exhibit red-shifted absorption, reduced bandgaps and increased extinction coefficients, indicating improved molecular phase separation during thin-film deposition during device fabrication. Moreover, the modeled SPZ1–SPZ6 molecules significantly enhance photophysical, optoelectronic and photovoltaic parameters compared to R. Among these, the designed small molecule SPZ2 exhibits superior UV–Vis absorption of 730.44 nm, surpassing R and others. SPZ2 features the smallest bandgap (2.00 eV) and has a substantial improvement over R’s 2.37 eV, and this is due to our efficient molecular modeling strategy. Further investigation revealed efficient charge transfer between the SPZ2 acceptor molecule and PTB7-Th donor molecule complex, making this design capable of producing efficient OSCs in the future.