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Title: Charge delocalization characteristics of regioregular high mobility polymers

Journal Article · · Chemical Science
DOI:https://doi.org/10.1039/C6SC01599A· OSTI ID:1338770
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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.

Research Organization:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-06NA25396
OSTI ID:
1338770
Report Number(s):
LA-UR-16-21115; CSHCBM
Journal Information:
Chemical Science, Vol. 8, Issue 2; ISSN 2041-6520
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science

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Cited By (4)

Impact of Low‐Frequency Vibrations on Charge Transport in High‐Mobility Organic Semiconductors journal December 2018
Chlorine Effects of Heterocyclic Ring‐Based Donor Polymer for Low‐Cost and High‐Performance Nonfullerene Polymer Solar Cells journal May 2019
Dithienosilole- co -5-fluoro-2,1,3-benzothiadiazole-containing regioisomeric polymers for organic field-effect transistors journal January 2019
Chlorine Effects of Heterocyclic Ring‐Based Donor Polymer for Low‐Cost and High‐Performance Nonfullerene Polymer Solar Cells journal May 2019

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