Regensburg 2013 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 64: Nanomaterials - Miscellaneous
MM 64.6: Vortrag
Donnerstag, 14. März 2013, 18:30–18:45, H25
Nanoscale materials and electronic transport: from ballistic to hopping approaches — •Velimir Meded1,2, Angela Poschlad2, Franz Symalla1, Denis Danilov1, and Igor Beljakov1 — 1Institute of Nanotechnology, KIT, Karlsruhe — 2Stainbuch Centre for Computing, KIT, Karlsruhe
In recent years we have developed simulation methods that describe the conformation and electronic properties of materials built based on well-defined nanoscale constituents. The methods were used to describe ballistic in nanoscale devices. Here we discuss applications on single-molecule electronics, specifically molecular wires (metallic and organic) and the development of an atomic transistor [1,2,3,4].
Secondly, we present multiscale methods to describe function of organic light emitting diodes [5] by deploying morphology simulations with Monte Carlo methods, quantum mechanical analysis of the generated morphology, and hopping charge transport.
Finally, I will discuss the integration of these methods into a European framework for multiscale materials modelling, MMM@HPC, which aims at making general simulation methods accessible to a wide audience of interested scientists, by seamlessly integrating HPC resources from within its graphical user interface [6].
1. R, Maul, W. Wenzel, Phys, Rev. B, 80, 045424 (2009). 2. F. Xie, et al., Adv, Mat,, 22, 2033 (2010). 3. V. Meded, et al., SMALL,5, 2218 (2009). 4. V. Meded, et al., Phys. Rev. B, 83, 245415 (2011). 5. J. J. Kwiatkowski, et al., Phys, Chem. Chem. Phys., 10(14), 1852 (2008). 6. The MMM@HPC webpage: www.multiscale-modelling.eu