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SYCN: Computational nanoscience - from materials to biology

SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)

SYCN 102.6: Poster

Tuesday, March 25, 2003, 19:00–21:00, ZEU/160

Nonequilibrium-transport through single-molecule junctions — •F. Pauly¹, J. Heurich¹, J.C. Cuevas¹, W. Wenzel², and Gerd Schön^1,2 — ¹Institut für Theoretische Festkörperphysik, Universität Karlsruhe, 76128 Karlsruhe, Germany — ²Forschungszentrum Karlsruhe, Institut für Nanotechnologie, 76021 Karlsruhe, Germany

The recent advances in nanofabrication have triggered the hope that electronic devices can be shrunk down to the single-molecule scale. However the future of molecular electronics depends crucially on our understanding of the transport mechanism in single-molecule junctions. From the theoretical point of view an important problem, not yet fully solved, is the way of dealing with the high voltage applied in the experiments. We present here the basic ideas on how to compute the non-equilibrium transport properties of single-molecule junctions. Building upon traditional quantum-chemistry density functional calculations, we extend our method [1,2] to compute ab initio current-voltage characteristics of molecular devices. We show our first results on functional organic molecules, which are promising candidates for nanoelectronic components.

[1] J. Heurich, J.C. Cuevas, W. Wenzel, G. Schön, Phys. Rev. Lett. 88, 256803 (2002)

[2] J. Heurich, F. Pauly, J.C. Cuevas, W. Wenzel, Gerd Schön, cond-mat/0211635