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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2010.03.23

Hole transport characteristics of pentacene studied with Green functions and real-time propagation

S. Radke, C. Gollub, S. M. Avdoshenko, R. Gutierrez, R. Gutierrez, and G. Cuniberti

DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM)
DPG Spring Meeting of the Section Condensed Matter (SKM)

2010.03.23; (H 37) Regensburg, Germany

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).

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Prof. Dr. Gianaurelio Cuniberti
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