Regensburg 2010 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Poster: Electronic and Optical Properties of Organic Systems

CPP 12.10: Poster

Monday, March 22, 2010, 16:30–18:00, Poster C

Transport through a wire with fluctuating site energies — •Bogdan Popescu, Lisa Moevius, and Ulrich Kleinekathoefer — Jacobs University Bremen, Campus Ring 1, 28759, Bremen, Germany

In the present work, the electron transport through a molecule, modeled as a linear chain of tight-binding sites and weakly coupled to external leads, is investigated using a reduced density matrix formalism. A quantum master equation is used in the framework of second-order perturbation theory to describe the dynamics of electrons passing through the molecular wire [1]. The advantage of our method is the accurate treatment of time-dependent effects such as external laser pulses [2]. Our method is applied to compute the electrical current through a molecule, such as DNA, where the site energies and the nearest-neighbor couplings are time dependent because of solvent effects. Moreover, the results are compared to coherent transport calculations on the basis of Landauer theory.

[1] S. Welack, M. Schreiber and U. Kleinekathoefer, The influence of ultra-fast laser pulses on electron transfer in molecular wires studied by a non-Markovian density matrix approach, J. Chem. Phys. 124, 044 712-1-9 (2006).

[2] G.-Q. Li, S. Welack, M. Schreiber and U. Kleinekathoefer, Tailoring current flow patterns through molecular wires using shaped optical pulses, Phys. Rev. B 77, 075 321-1-5 (2008).