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 A-pi-D-pi-A (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 (Eb), open-circuit voltage (Voc), frontier molecular orbital analysis (FMO), transition density matrix (TDM) analysis, electron and hole reorganization energy (lambda e, lambda 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 R. When compared to reference R and proposed molecules, K6 tested to be the proverbial optoelectronic compound for OSCs due to its low Eg (2.05eV), lowest Ex (1.57eV), highest lambda max values of 790.61nm in CHCl3, 0.95V value for Voc and comparable Eb (0.482eV). 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.