Abstract
It has been proved that fullerene derivatives, in which an oligophenylenevinylene (OPV) group is attached to C~60~, present an interesting photophysical phenomenon and can be incorporated into photovoltaic cells. In these systems, the OPV acts as electron donor upon excitation, and then fullerene absorbs photoexcited electrons. These new organic semiconductor materials offer the prospect of lower manufacturing costs and they present several advantages: easy fabrication, large area, flexible and light weight devices when compared with inorganic counter parts. In the present theoretical study, oligomeric chains of p‐phenylenevinylene (n‐PPV, n = 3–8 units) and C~60~‐OPV hybrids have been studied by density functional theory (DFT). Electronic properties such as electronic absorption and emission spectra were calculated in order to determinate how the increment of spectroscopic units affects their electronic behavior. These properties were carried out with time dependent‐density functional theory (TD‐DFT) and ZINDO semiempirical method. The theoretical calculations of the structural properties of n‐PPV and fullerene‐OPV hybrids were obtained using PBE1PBE/6‐31G and ONIOM two‐layered version, respectively. All calculations were done with Gaussian 03W program package. © 2008 Wiley periodicals, Inc. J Comput Chem, 2009