Berlin 2015 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 113: Organic Electronics and Photovoltaics: Devices (jointly with CPP, HL)
TT 113.4: Talk
Friday, March 20, 2015, 10:45–11:00, C 130
Modeling of organic semiconductors: from molecular to device properties — Pascal Kordt1, Mustapha Al Helwi2,3, Wolfgang Kowalsky3, Falk May4, Alexander Badinski5, Christian Lennartz4, and •Denis Andrienko1 — 1Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany — 2BASF SE, GVE/M-B009, 67056 Ludwigshafen, Germany — 3IHF Institut, Technische Universität Braunschweig, Brunswick, Germany — 4BASF SE, GVE/M-B009, 67056 Ludwigshafen, Germany — 5BASF SE, GVM/S-B009, 67056 Ludwigshafen, Germany
We review the progress in modeling of charge transport in disordered organic semiconductors on various length-scales, from atomistic to macroscopic. This includes evaluation of charge transfer rates from first principles, parametrization of coarse-grained lattice and off-lattice models, and solving the master and drift-diffusion equations. Special attention is paid to linking the length-scales and improving the efficiency of the methods. All techniques are illustrated on an amorphous organic semiconductor, DPBIC, a hole conductor and electron blocker used in state of the art organic light emitting diodes (OLEDs). The outlined multiscale scheme can be used to predict OLED properties without fitting parameters, starting from chemical structures of compounds.