Parametrization of extended Gaussian disorder models from microscopic charge transport simulations

P. Kordt, O. Stenzel, B. Baumeier, V. Schmidt, D. Andrienko

Research output: Contribution to journalArticleAcademicpeer-review

26 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2508-2513
Number of pages6
JournalJournal of Chemical Theory and Computation
Issue number6
Publication statusPublished - 10 Jun 2014
Externally publishedYes


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