Dresden 2014 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 19: Poster Session 1 (joint session with BP)

CPP 19.29: Poster

Dienstag, 1. April 2014, 09:30–13:00, P1

Bottom-up parametrization of macroscopic charge transport models — •Pascal Kordt¹, Ole Stenzel², Björn Baumeier¹, Volker Schmidt², and Denis Andrienko¹ — ¹Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany — ²Institute of Stochastics, Ulm University, Helmholtzstr. 18, 89069 Ulm, Germany

Computer simulations help to rationalize the link between macroscopic system properties and the underlying chemical structure of the material. This requires model development at different length scales, starting from microscopic, first-principles-based simulations, to lattice-based Gaussian disorder models (GDM), to drift-diffusion equations. Here we show how one can link the microscopic, mesoscopic off-latice (stochastic), and finally the lattice-based GDM models and examine the parameters extracted from simulations at different length scales. The approach is tested on an amorphous mesophase of a dicyanovinyl-substituted quaterthiophene (DCV4T), which belongs to a family of efficient donors used in small-molecule organic solar cells.