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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 34: POSTERS Polymerphysics
CPP 34.28: Poster
Donnerstag, 28. Februar 2008, 17:00–19:30, Poster A
Modelling charge transport in polypyrrole — •Victor Rühle1, James Kirkpatrick1,2, Kurt Kremer1, and Denis Andrienko1 — 1Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany — 2Centre for Electronic Materials and Devices, Department of Physics, Imperial College London, London SW7 2BW, UK
Polypyrrole is one of the most stable and easy to synthesize conductive polymers. The charge transport in its reduced and oxidized states is however not fully understood. The main problem is to link the morphology to the conducting properties, since different time and length scales are involved: the individual electron hops occur on a quantum scale and hence strongly depend on the local structure. However, the entire path which charges follow is strongly affected by the large scale morphology.
In this work, an atomistic model to generate morphologies of PPy is first developed. Ab-initio methods are used to derive an atomistic force field for the neutral as well as the oxidized polymer. To be able to generate large scale morphologies, coarse graining of this atomistic model is then performed. Finally, both models are applied to small samples of PPy and the physical properties are compared. Once whole morphologies are generated, the charge mobility is calculated combining Marcus theory with a Master equation approach.