Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2010-02-07
J. Chem. Phys. 132, 234105 (2010)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
5 pages, 9 figures
Scientific paper
10.1063/1.3435351
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab initio density functional calculations. We find that the short time response depends on lead structure, bias voltage, and barrier heights both at the molecule-lead contacts and within molecules. Under a low frequency AC bias, the electron flow either tracks or leads the bias signal (capacitive or resistive response) depending on whether the junction is perfectly conducting or not. For high frequency, the current lags the bias signal due to the kinetic inductance. The transition frequency is an intrinsic property of the junctions.
Baranger Harold U.
Ke San-Huang
Liu Rui
Yang Weitao
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