Issue 2, 2017

Charge delocalization characteristics of regioregular high mobility polymers


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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Article information

Article type
Edge Article
11 Apr 2016
19 Sep 2016
First published
20 Sep 2016
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2017,8, 1146-1151

Author version available

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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