Temperature-dependent dynamics of polyalkylthiophene conjugated polymers: a combined neutron scattering and simulation study
File(s)
Supporting information
Author(s)
Type
Journal Article
Abstract
The dynamics of conjugated polymers are known to influence the performance of optoelectronic devices. Polyalkylthiophenes are a widely studied class of conjugated polymers, which exhibit a glass transition around room temperature and consequently are sensitive to temperature variations. We studied the dynamics of two polyalkylthiophenes of different side chain lengths (hexyl and octyl) as a function of temperature, by comparing their quasi-elastic neutron scattering (QENS) with molecular dynamics simulations (MD). We found a good agreement between the simulated and experimental data within the explored time window (of ∼4 ns), demonstrating that the force fields used in MD simulations are appropriate and that the QENS technique can be used as a validation of such force fields. Using MD allows us to identify and to assign contributions to the QENS signal from different parts of the polymers and to determine the activation energies of the different motions.
Date Issued
2015-10-23
Date Acceptance
2015-08-04
Citation
Chemistry of Materials, 2015, 27 (22), pp.7652-7661
ISSN
1520-5002
Publisher
American Chemical Society
Start Page
7652
End Page
7661
Journal / Book Title
Chemistry of Materials
Volume
27
Issue
22
Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, © 2015 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.chemmater.5b03001.
Sponsor
The Royal Society
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (E
Engineering & Physical Science Research Council (E
Grant Number
WRMA09FT/HLL
EP/K029843/1
J13361
EP/M014797/1
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Materials Science, Multidisciplinary
Chemistry
Materials Science
MOLECULAR-DYNAMICS
PHOTOVOLTAIC DEVICES
CHARGE-TRANSPORT
GROMACS
MORPHOLOGY
P3HT
Materials
03 Chemical Sciences
09 Engineering
Publication Status
Published