Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells.

Non-fullerene-based chromophores with end-capped acceptor modification used in organic solar cells (OSCs) have proven to offer improved performance. Therefore, eight unique benzothiophene-based molecules (D2-D9) were designed by the end-capped acceptor manipulation of a reference molecule (R1). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations at the B3LYP level were performed to investigate various parameters such as the optical properties, frontier molecular orbitals (FMOs), transition density matrix (TDM), binding energy, density of states (DOS), open-circuit voltage ( ), and reorganization energies of electrons ( ) and holes ( ), to better understand the optoelectronic properties of the newly designed compounds.