A DFT Study of Bridge-Driven Engineering of Non-Fullerene-Based Acceptors for Efficacious Organic Solar Cell Applications

The structural, optical, electronic and photovoltaic properties of non-fullerene molecular entity were analyzed by using density functional theory method MPW1PW91/6-31G (d, p). The simulated results of all the modeled molecules proved them as more efficient molecules for practical use in organic solar cell. Their good solution process-ability and interface (new modeled molecules: PBDBT) success made high value fill factor and open circuit voltage. Comparatively, BDCl2F-DS was proved to be an outstanding material with open-circuit voltage (1.71eV) and fill factor (92.25%). Assumption of a similar value of short circuit current from the reference work PCE was estimated. By doing so, outstanding calculated PCE values (in the range of 27.36% to 33.76%) made newly modeled molecules an advancement in investigation of unfused non-fullerene acceptors.