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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 19: Poster Session 1 (joint session with BP)

CPP 19.45: Poster

Dienstag, 1. April 2014, 09:30–13:00, P1

Toolkit for microscopic charge/energy transport simulations in disordered organic semiconductors — Carl Poelking, Bjoern Baumeier, Pascal Kordt, Jeroen van der Holst, Anton Melnyk, Jens Wehner, and •Denis Andrienko — Max Planck Institute for Polymer Research, Ackermannweg 10, Mainz 55128, Germany

We present recent developments in the toolkit for charge and energy transport simulations in amorphous organic materials (VOTCA, www.votca.org) [1]. These include (i) interfaces to the GAUSSIAN, TURBOMOLE and NWCHEM packages to compute electronic couplings, internal energies and electrostatic multipoles (ii) the QM/MM scheme combined with the polarizable Thole model for evaluating energies of charged clusters embedded in a molecular environment (iii) the kinetic Monte Carlo algorithm for finite charge densities. The methods are illustrated by studying processes at a donor-acceptor interface of dicyanovinyl-substituted quaterthiophene/C60, a typical donor-acceptor pair used in small molecule organic solar cells [2].

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

[2] M. Schrader, R. Fitzner, M. Hein, C. Elschner, B. Baumeier, M. Riede, K. Leo, P. Baeuerle, D. Andrienko, J. Am. Chem. Soc., 134, 6052, 2012