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Updated: Jul 17, 2026

Advanced Experimental Methods for Low-temperature Magnetotransport Measurement of Novel Materials
Published on: January 21, 2016
First-principles calculation of transport properties of a molecular device
Di Ventra M1, Pantelides, Lang
1Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
Abstract:
We report first-principles calculations of the current-voltage ( I-V) characteristics of a molecular device and compare with experiment. We find that the shape of the I-V curve is largely determined by the electronic structure of the molecule, while the presence of single atoms at the molecule-electrode interface play a key role in determining the absolute value of the current. The results show that such simulations would be useful for the design of future microelectronic devices for which the Boltzmann-equation approach is no longer applicable.
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