ABSTRACT Organic photovoltaics, OPVs, provide a low‐cost, flexible approach with tunable electronic properties for the next generation of solar energy conversion. In this work, we perform a systematic computational screening of 28 modified structures to see the impact of nucleophilic substitution of functional groups on pentacene derivatives. Our calculations on the electronic structure, excitation properties, and charge transfer (CT) states are performed for long‐range interactions in donor‐acceptor systems with density functional theory (DFT) and time‐dependent DFT (TD‐DFT). The UV–visible absorption spectra redshift their λmax toward longer wavelengths, broadening the spectral range of absorption to include the solar spectrum. From the results derived, three promising adsorptive, P14, P15, and P19, were selected for further adsorption studies with C 60 . DFT calculations of the adsorption behavior of these derivatives with C60 confirm that functionalization enhances the donor‐acceptor interaction. Binding energies indicated much stronger adsorption stability over pristine pentacene; participation by electron‐donating groups (‐NH 2 , ‐OCH 3 , ‐CH 3 , and ‐OH) in enhancing adsorption energy and charge transfer efficiency was noted to be crucial. These results indicate that tailored pentacene derivatives have the potential for high OPV performance.
Mohammed et al. (Sun,) studied this question.