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Issue 2, 2017
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Charge delocalization characteristics of regioregular high mobility polymers

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Abstract

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. 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.

Graphical abstract: Charge delocalization characteristics of regioregular high mobility polymers

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Publication details

The article was received on 11 Apr 2016, accepted on 19 Sep 2016 and first published on 20 Sep 2016


Article type: Edge Article
DOI: 10.1039/C6SC01599A
Citation: Chem. Sci., 2017,8, 1146-1151
  • Open access: Creative Commons BY license
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    Charge delocalization characteristics of regioregular high mobility polymers

    J. E. Coughlin, A. Zhugayevych, M. Wang, G. C. Bazan and S. Tretiak, Chem. Sci., 2017, 8, 1146
    DOI: 10.1039/C6SC01599A

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