Dresden 2011 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 42: Poster I: Progress in Micro- and Nanopatterning: Techniques and Applications (jointly with O); Spins in Organic Materials; Ion Interactions with Nano Scale Materials; Organic Electronics and Photovoltaics; Plasmonics and Nanophotonics (jointly with HL and O); High-k and Low-k Dielectrics (jointly with DF); Organic Thin Films; Nanoengineered Thin Films; Layer Deposition Processes; Layer Properties: Electrical, Optical, and Mechanical Properties; Thin Film Characterisation: Structure Analysis and Composition; Application of Thin Films

DS 42.21: Poster

Mittwoch, 16. März 2011, 15:00–17:30, P1

Charge transport simulations in amorphous organic materials — •Falk May and Denis Andrienko — Max-Planck-Institute for Polymer Research, Mainz, Germany

In the last few years organic materials have become a promising alternative to their inorganic counterparts in various applications for example in field effect transistors, photovoltaics and light emitting diodes. The advantage of using organic materials is due to a shear abundance of compounds that can be specially designed to meet different purposes, e.g. flexibility, light weight, or processability. However, many applications demand a high mobility of charge carriers and organic materials are still lacking behind their inorganic counterparts. Understanding the dynamics of charge carriers in organic materials is therefore a key question in the field, that we are currently addressing with the help of computer simulations in order to design new materials with improved mobilities[1]. We use a multi-scale approach starting from the description of (semi)-classical atomic interactions to generate a realistic morphology by molecular dynamics. At a higher length-scale we then describe charge carrier hopping through Marcus rates by including molecular interactions based on a quantum chemical calculation. On the largest length-scale we use kinetic Monte Carlo simulations to finally obtain charge carrier mobilities.

[1] X. Feng, V. Marcon, W. Pisula, M. R. Hansen, J. Kirkpatrick, F. Grozema, D. Andrienko, K. Kremer, K. Mullen, Nature Materials, 421-426, 2009