Selective dispersion of single-walled carbon nanotubes by binaphthyl-based conjugated polymers: Integrated experimental and simulation approach

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Abstract Hybrids of π-conjugated polymers and single-walled carbon nanotubes (SWNTs) are an intriguing class of materials owing to their interesting electric and optoelectronic properties. Herein, we synthesized three types of 1,1′-binaphthyl-incorporated conjugated polymers with thiophene bridges. It was found that the molecular structure of the π-conjugated polymers affected the selective dispersion of individual SWNT species: the hexyl-substituted PBHT preferred (8,7) SWNT while polymers with no alkyl groups on the thiophenes (PBT and PB2T) preferred (8,6) species. Molecular dynamics (MD) simulations also revealed that the polymers were able to wrap around SWNTs and showed selective interactions with the SWNT species.