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The orientational dependence of charge carrier mobilities in organicsemiconductor crystals and the correlation with the crystal structure areinvestigated by means of quantum chemical first principles calculationscombined with a model using hopping rates from Marcus theory. A master equationapproach is presented which is numerically more efficient than the Monte Carlomethod frequently applied in this context. Furthermore, it is shown that thewidely used approach to calculate the mobility via the diffusion constant alongwith rate equations is not appropriate in many important cases. Thecalculations are compared with experimental data, showing good qualitativeagreement for pentacene and rubrene. In addition, charge transport propertiesof core-fluorinated perylene bisimides are investigated.

First principles calculations of anisotropic charge carrier mobilities in organic semiconductor crystals