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 processability 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 (1.71 eV) 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.