For temperatures higher than 150 Kelvin the charge carrier mobility in organic semiconductors depends sensitively upon an interplay of bandlike and hopping transport [1]. In this contribution, the hole transport characteristics of an organic semiconducting material are studied with two different theoretical methods and both approaches are compared. As a model system a pentacene structure is selected, which is wellcharacterized in the context of organic electronics. The first approach is based on a Green function formulation of the Holstein-Peierls model, accounting for local and non-local electron-phonon coupling and it addresses the transport problem in the energy space, so that fluctuations are taken into account only within a static picture. In the second approach, a real-time propagation of the charge carrier wave function is performed and this provides a deeper insight into the different time scales appearing in the problem. The Hamiltonian is formulated in the tight-binding representation, where the parametrization is evaluated for different levels of theory of the MD trajectories and of the electronic structure calculations.
[1] Y. C. Cheng, et al., J. Chem. Phys. 118, 3764 (2002).