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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 6: Poster: Structural Ordering and Electronic Transport (joint focus with HL)

CPP 6.12: Poster

Montag, 26. März 2012, 17:30–19:30, Poster A

Simulations of charge transport in lamellar PBTTT — •Alexander Malafeev^1,3, Eunkyung Cho², Chad M. Risko², Jean-Luc Bredas², Victor Ivanov³, and Denis Andrienko¹ — ¹Max Planck Institute for Polymer Research, Mainz, Germany — ²School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, USA — ³Physics Department, Moscow State University, Moscow, Russia

The force-field of poly(2,5-bis(3-alkylthiophen-2-yl)thieno[3,2-b]thiophenes) (PBTTT), a compound with a charge carrier mobility of up to 1 cm²/Vs, is parametrized using first-principles calculations. Subsequently, molecular dynamics simulations of a lamellar molecular arrangement are performed and the charge carrier mobility is determined by solving rate equations¹ in large-scale morphologies of PBTTT. We find that the unit cell parameters, as well as charge carrier mobilites, are in a good agreement with experimental data.

¹ V. Rühle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier, D. Andrienko, J. Chem. Theory Comput., 7, 3335 (2011)