Photoinduced charge transfer in heterofullerene–donor hybrids: A theoretical study

We investigate theoretically photoinduced charge transfer in hybrids composed of nitrogen- and boron-doped fullerenes as acceptor (A), and pyrene, tetrathiofulvane, and porphyrin molecules as donor (D), linked by a spacer chain. Our calculations have been carried out employing density functional theory using conventional, as well as long-range corrected density functionals. The near-degeneracy between A–A and D–D electronic excitations in the absorption spectrum of the N-doped heterofullerene-dyads indicates that energy and charge transfer in such compounds are strongly competing processes. In contrast, energy transfer is mostly suppressed in the B-doped heterofullerene-dyads, which are thus potentially better candidates than the N-doped hybrids for future (opto)electronic applications.