Dresden 2014 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 19: Poster Session 1 (joint session with BP)
CPP 19.53: Poster
Dienstag, 1. April 2014, 09:30–13:00, P1
Simulations of morphology, charge transport, and optical absorption in PCPDTBT derivatives — •Anton Melnyk1,2, Björn Baumeier1, Denis Andrienko1, Florian Fischer3, Sabine Ludwigs3, Martin Brinkmann4, and Navaphun Kayunkid4 — 1Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany — 2Graduate School Materials Science in Mainz, Staudinger Weg 9, 55128, Germany — 3Institut für Polymerchemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart — 4Institut Charles Sadron, CNRS-Université de Strasbourg, 23 rue du Loess, 67034 Strasbourg Cedex, France
Crystalline molecular arrangements in unit cells of PCPDTBT derivatives are probed using molecular dynamic simulations. Scattering patterns are calculated and compared to TEM measurements. The morphologies are then used to evaluate electronic coupling elements, energetic disorder, and finally simulate charge transport in crystalline cells. Optical excitation spectra in solid state are calculated using a QM/MM scheme based on many-body Green's function formalism, which accounts for electrostatic embedment. A link between electronic structure, morphology, and charge transport properties is established.