PFO–BPy solubilizers for SWNTs: Modelling of polymers from oligomers

Abstract

Due to their exeptional physical properties, single walled carbon nanotubes (SWNTs) embedded in organic polymers (polymer–SWNT hybrid systems) are promising materials for organic photovoltaic devices. Already at the SWNT sorting and debundling step, polymers such as the copolymer of 9,9‐dioctylfluorenyl‐2,7‐diyl and bipyridine (PFO–BPy) are used as solubilizers. However, to model polymer–SWNT hybrid systems, we must first determine the smallest oligomer needed to sufficiently describe the electronic and optical absorption properties of the polymer. To do so, we use time dependent density functional theory (TDDFT) to model the PFO–BPy polymer using the monomers, dimers and trimers of the PFO–BPy and Py–PFO–Py building blocks, which are also compared to the infinitely long polymer. We find the Py–PFO–Py monomer, with shortened side chains, already describes the PFO–BPy polymer within the expected accuracies of TDDFT.