Regensburg 2013 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 6: Charge Transfer Effects in Molecular Materials II (joint session CPP/HL/BP/DS)

CPP 6.2: Talk

Monday, March 11, 2013, 15:30–15:45, H40

Microscopic simulations of charge transport in disordered organic semiconductors — •Denis Andrienko, Bjoern Baumeier, Pascal Kordt, Anton Melnyk, and Carl Poelking — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

Charge carrier dynamics in an organic semiconductor can often be described in terms of charge hopping between localized states. The hopping rates depend on electronic coupling elements, reorganization energies, and driving forces, which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various, often semi-empirical, approximations are employed instead. Here, we review the current status of methods used to evaluate energetic disorder in organic semiconductors, such as polarizable force-fields and QM/MM approaches, focusing on their predictive power and accuracy. All methods are illustrated on donor-acceptor small-molecule interfaces as well as crystalline mesophases of conjugated polymers.