Theoretical study of chlorin-fullerene supramolecular complexes for photovoltaic devices

The current general trend in the research and development of photovoltaic elements is toward the production of lower cost devices. An encouraging breakthrough in the development of highly efficient materials has been achieved by mixing electron-donor type polymers with suitable electron acceptors. Many fullerene-based supramolecules have been proposed as potential organic photovoltaic devices. We investigate the geometric and electronic structure of a chlorin-fullerene based supramolecular complex which has been proposed as a potential organic photovoltaic device, using first principles calculations. The results suggest that the LUMO state of this supramolecule is localized on the fullerene and that the HOMO state is localized on the chlorin moiety.