Impact of end-capped engineering on the optoelectronic characteristics of pyrene-based non-fullerene acceptors for organic photovoltaics

Pyrene-based molecules are being explored as prospective fullerene-free acceptors for organic solar cells (OSCs), due to their easy accessibility, structural planarity, and excellent electron delocalization. In this work, we successfully designed and analyzed pyrene-based acceptor materials (QL1-QL8) to investigate their photophysical and electro-optical parameters. Various geometric parameters were computed at the MPW1PW91/6-31G(d,p). Advanced quantum chemical approaches were employed to characterize the molecules. All the tailored molecules (QL1-QL8) exhibit a lower bandgap than the reference (R), signifying their superiority. Among these, QL8 was found to have a maximum absorption (lambda max) at 791.37 nm and an optical bandgap (ELUMO - EHOMO) minimum of 2.11 eV. Redshifted absorption spectra are observed in both gaseous and solvent phases for all the designed (QL1-QL8) molecules in contrast to R. Among these, QL4 exhibits the highest light harvesting efficiency (0.9826), and open-circuit voltage. A detailed donor-acceptor investigation of QL8/PBDB-T revealed the marvelous charge switching at the donor-acceptor interface. The approach used in this study is anticipated to facilitate the manufacturing of highly efficient OSC molecules. Pyrene-based acceptor materials were designed and analyzed to explore their photophysical and electro-optical parameters. Advanced quantum chemical approaches have been employed to characterize the molecules. All the tailored molecules exhibit a lower bandgap than the reference, signifying their superiority. A detailed donor-acceptor investigation of QL8/PBDB-T revealed marvelous charge switching at the donor-acceptor interface. The approach used in this study is anticipated to facilitate the manufacturing of highly efficient molecules for OSCs. image