Time-dependent transport through molecular junctions.
Abstract
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 Green's 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
(resistive or capacitive 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.
Type
Journal articlePermalink
https://hdl.handle.net/10161/3356Published Version (Please cite this version)
10.1063/1.3435351Publication Info
(2010). Time-dependent transport through molecular junctions. J Chem Phys, 132(23). pp. 234105. 10.1063/1.3435351. Retrieved from https://hdl.handle.net/10161/3356.This is constructed from limited available data and may be imprecise. To cite this
article, please review & use the official citation provided by the journal.
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Show full item recordScholars@Duke
Harold U. Baranger
Professor of Physics
The broad focus of Prof. Baranger's group is quantum open systems at the nanoscale,
particularly the generation of correlation between particles in such systems. Fundamental
interest in nanophysics-- the physics of small, nanometer scale, bits of solid-- stems
from the ability to control and probe systems on length scales larger than atoms but
small enough that the averaging inherent in bulk properties has not yet occurred.
Using this ability, entirely unanticipated phenomena ca
Weitao Yang
Philip Handler Distinguished Professor of Chemistry
Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum
mechanical calculations of large systems and carrying out quantum mechanical simulations
of biological systems and nanostructures. His group has developed the linear scaling
methods for electronic structure calculations and more recently the QM/MM methods
for simulations of chemical
reactions in enzymes.
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