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Correlation of structure and conductance in nanowires

Gemming, S.


In nanostructured materials spatial confinement effects lead to structure-dependent deviations from the bulk transport properties. Such modifications may in part be accounted for by classical transport simulations, but a microscopically more detailed and mostly parameter-free picture is obtained from quantum-mechanical density-functional theory (DFT). DFT calculations yield the atom arrangement and electronic structure of nanotubes and nanowires in the electronic ground state. Additionally, an extension by a Green’s function formalism leads to the determination and analysis of electronic transport through contacted nanostructures. A combination of both approaches allows to correlate structural and transport properties of nanostructures. The applicability of this approach will be demonstrated for a mechanically triggered metal-insulator transition in nanowires.
Kibsgaard et al. Nano Lett 8 (2008) 3928; [2] Popov et al. Nano Lett 8 (2008) 4093.

Keywords: transport; nanotubes; nanowires; crystallography; DFT; transition metal chalcogenides; MoS; molybdenum sulfide

  • Poster
    European Crystallographic Meeting, ECM-26, 30.08.-02.09.2010, Darmstadt, Deutschland


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