DataVXChemistry of MaterialsPaper
journal article·2015-11-24

Temperature-Dependent Dynamics of Polyalkylthiophene Conjugated Polymers: A Combined Neutron Scattering and Simulation Study

Anne A. Y. Guilbert, Antonio Urbina, Jose Abad, Carlos Díaz-Paniagua, Francisco Batallán, Tilo Seydel, Mohamed Zbiri, Victoria García-Sakai, Jenny Nelson

Chemistry of Materials· Volume 27· Issue 22
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Source abstract

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.
Source: openalex_inverted_index · Quality: baseline

Research context

PolymersCeramics & glassesElectronic materials

OpenAlex topics: Organic Electronics and Photovoltaics · Conducting polymers and applications · Perovskite Materials and Applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Centre for Plastic Electronics and Department of Physics, Blackett Laboratory, Imperial College London, London SW7 2AZ, United Kingdom

Centre for Plastic Electronics and Department of Chemical Engineering, Imperial College London, London SW7 2AZ, United Kingdom

Department of Electronics, Technical University of Cartagena, Plaza del Hospital 1, 30202 Cartagena, Spain

Instituto de Ciencia de Materiales de Madrid, CSIC, 28049 Madrid, Spain

Institut Laue-Langevin, 38042 Grenoble Cedex, France

ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX,United Kingdom

Funding

Ministerio de Economía y Competitividad · Royal Society · Research Councils UK · Engineering and Physical Sciences Research Council · European Regional Development Fund

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