Berlin 2012 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 34: Organic Electronics and Photovoltaics: Simulations and Optics I (jointly with DS, CPP, O)

HL 34.2: Vortrag

Dienstag, 27. März 2012, 09:45–10:00, H 2032

Microscopic simulations of charge transport in disordered organic semiconductors — •Denis Andrienko, Bjoern Baumeier, Falk May, Manuel Schrader, and Victor Ruehle — Max Planck Institute for Polymer Research, 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. In this work, we review some of these approaches and introduce a software toolkit which implements them.¹ The purpose of the toolkit is to simplify the workflow for charge transport simulations, provide a uniform error-control for the methods, flexible platform for their development, and eventually allow in silico pre-screening of organic semiconductors for specific applications. All implemented methods are illustrated by studying charge transport in amorphous films of tris(8-hydroxyquine)aluminium, a common organic semiconductor.

¹ V. Rühle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier, D. Andrienko, J. Chem. Theory Comput., 7, 3335 (2011)