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

Authors: Livia N. Glanzmann; Duncan J. Mowbray; Angel Rubio;

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.

Country
Spain
Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Polymers, PFO-BPy, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Time dependent density functional theory, Oligomers, Physics - Chemical Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall)

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download
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
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6
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Top 10%
370
56
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