Regensburg 2010 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 40: TR: Nanoelectronics III: Molecular Electronics 2

TT 40.8: Talk

Friday, March 26, 2010, 13:15–13:30, H20

Electron transport through σ- and π-derived transmission channels — •Shigeru Tsukamoto, Vasile Caciuc, Nicolae Atodiresei, and Stefan Blügel — Institut für Festkörperforschung & Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany

Nanoscale electronic devices utilizing organic molecules, a possibility that was revealed in the 1970’s, have been ceaselessly studied experimentally and theoretically. Nowadays, various organic molecules are recognized as potentially functional components for future molecular devices. In some molecules, the functionality may rely on the difference in electron transport properties between the σ and π states.

In this paper, we theoretically investigate the electron transport through σ- and π-derived transmission channels of organic molecules, and discuss the difference in transport properties between them. Transport calculations are carried out by means of the Lippmann-Schwinger equation and a real-space finite-difference method based on the density functional theory (DFT).

As a preliminary calculation, we have investigated the transport property of a benzene molecule sandwiched between a pair of planar metal electrodes, which involves both σ and π states. Although no electron transport through any of the two transmission channels are confirmed at the Fermi level, significant electron transmission through a π-derived channel can be seen at 0.7eV above the Fermi level. In the presentation, we are going to show electron transport properties of larger molecules followed by detailed discussions on the functionality.