Tailoring Molecular Devices for its Electronic Properties

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In present work we studied Conduction properties of nanoscale contacts DFT/NEGF approach. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the bonding conditions of a molecule to the electrodes affect the electronic transport; how the electrode orientation affects interfacial (in between electrode and molecules) electronics. We tried to combine molecular dynamics simulations, with transport calculations to study more irregular situations, such as the evolution of a nanoscale contact with the mechanically controllable break-junction technique. Finally we discuss the effect on conductance/transport properties from the information about the atomic arrangement and transport channels.

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Journal: TechConnect Briefs
Volume: 2, Nanotechnology 2011: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Published: June 13, 2011
Pages: 570 - 570
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 978-1-4398-7139-3