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

Abstract

The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model using hopping rates from Marcus theory. A master equation approach is presented which is numerically more efficient than the Monte Carlo method frequently applied in this context. Furthermore, it is shown that the widely used approach to calculate the mobility via the diffusion constant along with rate equations is not appropriate in many important cases. The calculations are compared with experimental data, showing good qualitative agreement for pentacene and rubrene. In addition, charge transport properties of core-fluorinated perylene bisimides are investigated.

15 pages, 18 figures

References in corpus (8)

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• The effect of impurities on the mobility of single crystal pentacene
• Polymer-Fullerene Bulk Heterojunction Solar Cells
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• From absorption spectra to charge transfer in PEDOT nanoaggregates with machine learning
• Temperature scaling of effective polaron mobility in energetically disordered media
• Dynamics of Frenkel excitons in pentacene
• Exciton dynamics in different aromatic hydrocarbon systems