Dresden 2009 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Fokus: Conjugated Polymers

CPP 22.5: Topical Talk

Wednesday, March 25, 2009, 11:30–12:00, ZEU 160

Charge transport: a multiscale model in polymers — •James Kirkpatrick — Department of Physics, Imperial College London, UK

This contribution addresses the relationship between charge transport and polymer chain morphology. It attempts to determine whether our instinctive model of charges rapidly moving along chains and slowly between them is consistent with charge transport parameters computed using state of the art computational methods.

The morphology of polymer films is simulated using molecular dynamics, charge transport parameters are computed using semi classical methods and charge transport is simulated by solution of rate equations. The model system considered is polypyrrole. Global arrangement is manipulated by preparing morphologies with chains aligned along one axis (“fiber”), lying in the plane (“slice”) or disordered in all directions (“isotropic”). Local molecular arrangement can also be manipulated by making the chains stiffer, simulating their morphology when oxidized.

Non-adiabatic semi-classical theory will be used to describe hops between different chains. The motion of charges along polymer chains will be approximated as adiabatic hops. The influence of parametrization of charge transport rates on mobility will be studied.