Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices

[Image: see text] Organic solar cells (OSCs) with fullerene-free acceptors have recently been in high demand in the solar cell market because OSCs are less expensive, more flexible, long-lasting, eco-friendly, and, most importantly, have better photovoltaic performance with a higher PCE. We used INTIC as our reference R molecule and designed five new molecules DF1–DF5 from this R molecule. We attempted to test the power conversion efficiencies of five designed novel molecules, DF1–DF5. Therefore, we compared the PCE values of DF1–DF5 with that of R. We used a variety of computational techniques on these molecules to achieve this goal. Among the designed molecules, DF5 proved to be the best due to its lowest H–L bandgap energy E(g) (1.82 eV), the highest value of λ(max) (844.58 nm) within dichloromethane, the lowest excitation energy (1.47 eV), and the lowest oscillator strength value. The newly designed molecule DF2 exhibited the highest dipole moment (21.98 D), while DF3 displayed the minimum binding energy (0.34 eV) and the highest V(oc) value (1.37 V) with HOMO(donor)–LUMO(acceptor). According to the partial density of states (PDOS) and transition density matrix (TDM) analysis, DF2 and DF5 exhibited the best results. Charge-transfer (CT) analysis of the blend DF5 and PTB7-Th confirmed the accepting nature of the DF5 molecule. These findings show that by modifying the end-capped units, we can create customized molecules with improved photovoltaic properties. These findings also show that when compared with R, all of the designed molecules DF1–DF5 have improved optoelectronic properties. As a result, it is strongly advised to employ these conceptualized molecules in the practical synthesis of organic solar cells (OSCs).