Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications

Non-Fullerene acceptors (NFAs) are attracting much attention from scientists worldwide for their potential use in organic solar cells (OSC). Herein, we developed C-shaped NFAs acceptors (FA1–FA10) by performing end-capped alteration on GL1. The structural-property relation and optoelectronic characteristics were examined theoretically. Furthermore, the impact of structural changes on the optoelectronic characteristics of FA1–FA10 molecules was investigated by using density functional theory (DFT), and time-dependent DFT. The photo-physical and optoelectronic features such as frontier molecular orbitals, electron–hole overlapping, excitation and binding energy, molecular electrostatic potential, the density of states, transition density matrix, open circuit voltage, and reorganization energies of hole and electron, of the designed materials have been simulated. Compared to GL1 (R), the developed materials displayed a red-shifted absorption (ranges 769.84–856.36Formula: see textnm), better electric-charge movement, lower binding (0.30Formula: see texteV), and excitation energies (1.28Formula: see texteV), and narrower bandgaps (ranges 1.59–1.79Formula: see texteV), respectively. Therefore, we suggest these to synthetic researchers for the future development of efficient OSCs.