Dresden 2011 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Organic Semiconductors II: Solar Cells B (jointly with HL, DS)

CPP 12.1: Topical Talk

Dienstag, 15. März 2011, 10:30–11:00, ZEU 222

Modelling charge transport in organic semiconductors — •Denis Andrienko — MPI for Polymer Research, Mainz, Germany

The role of material morphology on charge carrier mobility in partially disordered organic semiconductors is discussed for several classes of materials: derivatives of hexabenzocoronenes,¹ perylenediimides,² triangularly shaped polyaromatic hydrocarbons,³ Alq3,⁴ polypyrrole and a variety of organic crystals. Simulations are performed using a package developed by Imperial College, London and MPI for Polymer Research, Mainz (www.votca.org⁵). This package combines: quantum chemical methods for the calculation of molecular electronic structures and reorganization energies; molecular dynamics and systematic coarse-graining approaches for simulation of self-assembly and relative positions and orientations of molecules on large scales; kinetic Monte Carlo and master equation for studies of charge transport.

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[2]. V. Marcon, W. Pisula, J. Dahl, D. W. Breiby, J. Kirkpatrick, S. Patwardhan, F. Grozema, D. Andrienko, J. Am. Chem. Soc., 131, 11426, 2009

[3]. X. Feng, V. Marcon, W. Pisula, M. R. Hansen, J. Kirkpatrick, F. Grozema, D. Andrienko, K. Kremer, and K. Müllen, Nature Materials 8, 421, 2009

[4]. A. Lukyanov, D. Andrienko, Phys. Rev. B, 82, 193202, 2010

[5]. V. Rühle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko, J. Chem. Theor. Comp. 5, 3211, 2009