Charge delocalization characteristics of regioregular high mobility polymers

Coughlin, J. E.; Zhugayevych, A.; Wang, M.; Bazan, G. C.; Tretiak, S.

doi:10.1039/C6SC01599A

Charge delocalization characteristics of regioregular high mobility polymers

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Chemical Science

DOI:https://doi.org/10.1039/C6SC01599A· OSTI ID:1338770

Coughlin, J. E.; Zhugayevych, A.; Wang, M.; Bazan, G. C.; Tretiak, S.

Controlling the regioregularity among the structural units of narrow bandgap conjugated polymer backbones has led to improvements in optoelectronic properties, for example in the mobilities observed in field effect transistor devices. To investigate how the regioregularity affects quantities relevant to hole transport, regioregular and regiorandom oligomers representative of polymeric structures were studied using density functional theory. Several structural and electronic characteristics of the oligomers were compared, including chain planarity, cation spin density, excess charges on molecular units and internal reorganizational energy. The main difference between the regioregular and regiorandom oligomers is found to be the conjugated backbone planarity, while the reorganizational energies calculated are quite similar across the molecular family. Lastly, this work constitutes the first step on understanding the complex interplay of atomistic changes and an oligomer backbone structure toward modeling the charge transport properties.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1338770

Report Number(s):: LA-UR-16-21115

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 2 Vol. 8; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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