title: Parametrization of Extended Gaussian Disorder Models from Microscopic Charge Transport Simulations.
abstract: Simulations of organic semiconducting devices using drift-diffusion equations are vital for the understanding of their functionality as well as for the optimization of their performance. Input parameters for these equations are usually determined from experiments and do not provide a direct link to the chemical structures and material morphology. Here we demonstrate how such a parametrization can be performed by using atomic-scale (microscopic) simulations. To do this, a stochastic network model, parametrized on atomistic simulations, is used to tabulate charge mobility in a wide density range. After accounting for finite-size effects at small charge densities, the data is fitted to the uncorrelated and correlated extended Gaussian disorder models. Surprisingly, the uncorrelated model reproduces the results of microscopic simulations better than the correlated one, compensating for spatial correlations present in a microscopic system by a large lattice constant. The proposed method retains the link to the material morphology and the underlying chemistry and can be used to formulate structure-property relationships or optimize devices prior to compound synthesis.
authors.affiliation: Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Pascal
authors.initials: P
authors.lastname: Kordt
authors.affiliation: Institute of Stochastics, Ulm University , Helmholtzstraße 18, 89069 Ulm, Germany.
authors.forename: Ole
authors.initials: O
authors.lastname: Stenzel
authors.affiliation: Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Björn
authors.initials: B
authors.lastname: Baumeier
authors.affiliation: Institute of Stochastics, Ulm University , Helmholtzstraße 18, 89069 Ulm, Germany.
authors.forename: Volker
authors.initials: V
authors.lastname: Schmidt
authors.affiliation: Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Denis
authors.initials: D
authors.lastname: Andrienko