A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics

Abstract

of Sc3N@C80 with the subphthalocyanine. Some of the dimers seem to be capable of acting as a donor-acceptor pair, leading to charge transfer states with a neat separation of charge, thus being candidates for organic photovoltaic devices. Endohedral fullerenes are less prone to these donor-acceptor transitions, with charge transfer taking place from the carbon cage to the endohedral cluster. cora5CN, with its inverted polarity, also shows charge transfer upon excitation but with the fullerene acting as a donor and the buckybowl as an acceptor.