Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells

Abstract

The development of an effective building blocks considered the boon in constructing highly efficient nonfullerene electron acceptors (NFEAs). The first theoretical design and investigation of environmental-friendly groups for changing potential end-capped electron acceptor molecules for high-performance environmental-friendly OSCs is proposed in this study. We developed BTT-based [Formula: see text]–[Formula: see text]–[Formula: see text]–[Formula: see text]–[Formula: see text] (acceptor–bridge–core–bridge–acceptor) type, neoteric Bat-shaped environmental-friendly acceptor molecules (K1–K6) for the first time by replacing the electronegative –F group of BTT with four electron-withdrawing (–CN, –COOCH3, –NO2, –Cl) groups. K1–K6 has its exciton-binding energy ([Formula: see text]), open-circuit voltage ([Formula: see text]), frontier molecular orbital analysis (FMO), transition density matrix (TDM) analysis, electron and hole reorganization energy ([Formula: see text]e, [Formula: see text]h), density of state (DOS) graphs, and transition energy Ex values computed and compared to the recently proposed high-performance BTT molecule. According to the research, the photovoltaic, photo-physical and electrical applications of proposed molecules K1–K6 are comparable to those of [Formula: see text]. When compared to reference [Formula: see text] and proposed molecules, K6 tested to be the proverbial optoelectronic compound for OSCs due to its low [Formula: see text] (2.05[Formula: see text]eV), lowest [Formula: see text] (1.57[Formula: see text]eV), highest [Formula: see text] max values of 790.61[Formula: see text]nm in CHCl3, 0.95[Formula: see text]V value for [Formula: see text] and comparable [Formula: see text] (0.482[Formula: see text]eV). The superposition of orbitals and lucrative charge shift from the highest occupied molecular orbital (HOMO) (PTB7-Th) to the lowest unoccupied molecular orbital (LUMO) were verified by charge transfer study among the K6: PTB7-Th combine. As a result, the proposed molecules (K1–K6) with exceptional optoelectronic capabilities are suggested as the best harmless alternative materials for creating proficient and environmental-friendly OSCs.