Charge delocalization characteristics of regioregular high mobility polymers
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. 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.
- Authors:
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1338770
- Report Number(s):
- LA-UR-16-21115
Journal ID: ISSN 2041-6520; CSHCBM
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Science
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 2; Journal ID: ISSN 2041-6520
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Material Science
Citation Formats
Coughlin, J. E., Zhugayevych, A., Wang, M., Bazan, G. C., and Tretiak, S. Charge delocalization characteristics of regioregular high mobility polymers. United States: N. p., 2017.
Web. doi:10.1039/C6SC01599A.
Coughlin, J. E., Zhugayevych, A., Wang, M., Bazan, G. C., & Tretiak, S. Charge delocalization characteristics of regioregular high mobility polymers. United States. https://doi.org/10.1039/C6SC01599A
Coughlin, J. E., Zhugayevych, A., Wang, M., Bazan, G. C., and Tretiak, S. Sun .
"Charge delocalization characteristics of regioregular high mobility polymers". United States. https://doi.org/10.1039/C6SC01599A. https://www.osti.gov/servlets/purl/1338770.
@article{osti_1338770,
title = {Charge delocalization characteristics of regioregular high mobility polymers},
author = {Coughlin, J. E. and Zhugayevych, A. and Wang, M. and Bazan, G. C. and Tretiak, S.},
abstractNote = {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.},
doi = {10.1039/C6SC01599A},
journal = {Chemical Science},
number = 2,
volume = 8,
place = {United States},
year = {Sun Jan 01 00:00:00 EST 2017},
month = {Sun Jan 01 00:00:00 EST 2017}
}
Web of Science
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