Regensburg 2013 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 29: Organic Electronics and Photovoltaics III (joint session O/CPP/DS/HL)

CPP 29.11: Talk

Wednesday, March 13, 2013, 18:30–18:45, H33

How contact groups influence metal molecule hybrid structures under voltage — •Simon Liebing, Torsten Hahn, and Jens Kortus — TU Bergakademie Freiberg, Freiberg, Germany

In order to use molecules in electronics it is not only important to understand the properties of molecules themself but also properties of metal-molecule interfaces. Recent contributions discussed the behavior of thiole [1] and amino linker groups [2]. To get a more systematic understanding the authors have chosen a model system of benzene with variable linker groups between gold electrodes. Such groups can be thiole, amino, thiophen, nitrile, pyrol and cyanide. This allows for example to study the differences between σ- and π- like symmetry with respect to the individual interface geometry. The theoretical study combines the calculation of single molecule properties by density functional theory [3] with the nonequilibrium Greens functions technique [4] to calculate the transport properties [5] of the device. [1] Markussen, T. et al. JCP 132 , 224104 ( 2010)

[2] Angela, D. et. al. Nano Letters 10, no. 7 (2010)

[3] Pederson, M. et. al. Phys. Status Solidi b 217, 197. (2000)

[4] Datta, S. Nanotechnology 15, 433. (2004)

[5] Brandbyge, M. Phys. Rev. B 65, 165401 (2002)