title: First-principles calculation of transport properties of a molecular device
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would be useful for the design of future microelectronic devices for which the Boltzmann-equation approach is no longer applicable.
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
authors.lastname: Di Ventra M
authors.initials: ST
authors.lastname: Pantelides
authors.initials: ND
authors.lastname: Lang