209 research outputs found
Vibrational nonequilibrium effects in the conductance of single-molecules with multiple electronic states
Vibrational nonequilibrium effects in charge transport through
single-molecule junctions are investigated. Focusing on molecular bridges with
multiple electronic states, it is shown that electronic-vibrational coupling
triggers a variety of vibronic emission and absorption processes, which
influence the conductance properties and mechanical stability of
single-molecule junctions profoundly. Employing a master equation and a
nonequilibrium Green's function approach, these processes are analyzed in
detail for a generic model of a molecular junction and for
benzenedibutanethiolate bound to gold electrodes.Comment: 5 pages, 4 figure
Vibronic effects on resonant electron conduction through single molecule junctions
The influence of vibrational motion on electron conduction through single
molecules bound to metal electrodes is investigated employing first-principles
electronic-structure calculations and projection-operator Green's function
methods. Considering molecular junctions where a central phenyl ring is coupled
via (alkane)thiol-bridges to gold electrodes, it is shown that -- depending on
the distance between the electronic -system and the metal --
electronic-vibrational coupling may result in pronounced vibrational
substructures in the transmittance, a significantly reduced current as well as
a quenching of negative differential resistance effects.Comment: Submitted to Chem. Phys. Lett. (13 pages, 5 figures) this version:
typos and formating correcte
Vibrational Instabilities in Resonant Electron Transport through Single-Molecule Junctions
We analyze various limits of vibrationally coupled resonant electron
transport in single-molecule junctions. Based on a master equation approach, we
discuss analytic and numerical results for junctions under a high bias voltage
or weak electronic-vibrational coupling. It is shown that in these limits the
vibrational excitation of the molecular bridge increases indefinitely, i.e. the
junction exhibits a vibrational instability. Moreover, our analysis provides
analytic results for the vibrational distribution function and reveals that
these vibrational instabilities are related to electron-hole pair creation
processes.Comment: 19 pages, 3 figure
Quantum Interference and Decoherence in Single-Molecule Junctions: How Vibrations Induce Electrical Current
Quantum interference effects and decoherence mechanisms in single-molecule
junctions are analyzed employing a nonequilibrium Green's function approach.
Electrons tunneling through quasi-degenerate states of a nanoscale molecular
junction exhibit interference effects. We show that electronic-vibrational
coupling, inherent to any molecular junction, strongly quenches such
interference effects. As a result, the electrical current can be significantly
larger than without electronic-vibrational coupling. The analysis reveals that
the quenching of quantum interference is particularly pronounced if the
junction is vibrationally highly excited, e.g. due to current-induced
nonequilibrium effects in the resonant transport regime.Comment: 11 pages, 4 figure
Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors
We have investigated the conductance properties of C60-containing
self-assembled monolayers (SAMs), which are used in organic field-effect
transistors, employing a combination of molecular-dynamics simulations,
semiempirical electronic structure calculations and Landauer transport theory.
The results reveal the close relation between the transport characteristics and
the structural and electronic properties of the SAM. Furthermore, both local
pathways of charge transport in the SAMs and the influence of structural
fluctuations are analyzed.Comment: 10 figure
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