Journal
CHEMISTRY OF MATERIALS
Volume 27, Issue 22, Pages 7652-7661Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.5b03001
Keywords
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Funding
- EPSRC [EP/G031088, EP/K029843/1]
- SUPERSOLAR Solar Energy Hub [EP/J017361/1]
- Mineco-Spain, FEDER funds [ENE2013-48816-C5-3-R]
- Royal Society
- EPSRC
- EPSRC [EP/J017361/1, EP/K029843/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J017361/1, EP/K029843/1] Funding Source: researchfish
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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 similar to 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.
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