Developing an effective strategy to increase open circuit voltage with maximum PCE is vital to realizing high-performance OPVs (organic photovoltaic). In this report, a novel class of non-fullerene acceptor compounds has been constructed by us (D2APH1 to D2APH4) for high-performance OPVs. End-capped alterations of the JC2 (R) molecules were formed using capable end-capped units. A high Fill factor with FF% has been achieved with PCE of 30.34% for D2APH1 to D2APH4. Redshift and a limited energy band gap relative to the reference molecule, a change in the absorption spectra have been observed for D2APH1 to D2APH4. Further, designed molecules also expressed enhanced open-circuit voltage values and strong electron and hole mobility across metal electrodes. Easy exciton excitation inside an excited state is caused by low excitation energy and strong oscillation strength. The different geometric, photovoltaic, and optoelectronic analyses indicated that engineered molecules provide capable contributions to the creation of highly effective OPVs.