25 research outputs found
Quantum Conductance in Silver Nanowires: correlation between atomic structure and transport properties
We have analyzed the atomic arrangements and quantum conductance of silver
nanowires generated by mechanical elongation. The surface properties of Ag
induce unexpected structural properties, as for example, predominance of high
aspect ratio rod-like wires. The structural behavior was used to understand the
Ag quantum conductance data and the proposed correlation was confirmed by means
of theoretical calculations. These results emphasize that the conductance of
metal point contacts is determined by the preferred atomic structures and, that
atomistic descriptions are essential to interpret the quantum transport
behavior of metal nanostructures.Comment: 4 pages, 4 figure
The role of structural evolution on the quantum conductance behavior of gold nanowires during stretching
Gold nanowires generated by mechanical stretching have been shown to adopt
only three kinds of configurations where their atomic arrangements adjust such
that either the [100], [111] or [110] zone axes lie parallel to the elongation
direction. We have analyzed the relationship between structural rearrangements
and electronic transport behavior during the elongation of Au nanowires for
each of the three possibilities. We have used two independent experiments to
tackle this problem, high resolution transmission high resolution electron
microscopy to observe the atomic structure and a mechanically controlled break
junction to measure the transport properties. We have estimated the conductance
of nanowires using a theoretical method based on the extended H\"uckel theory
that takes into account the atom species and their positions. Aided by these
calculations, we have consistently connected both sets of experimental results
and modeled the evolution process of gold nanowires whose conductance lies
within the first and third conductance quanta. We have also presented evidence
that carbon acts as a contaminant, lowering the conductance of one-atom-thick
wires.Comment: 10 page
Electron transport in nanotube--molecular wire hybrids
We study contact effects on electron transport across a molecular wire
sandwiched between two semi-infinite (carbon) nanotube leads as a model for
nanoelectrodes. Employing the Landauer scattering matrix approach we find that
the conductance is very sensitive to parameters such as the coupling strength
and geometry of the contact. The conductance exhibits markedly different
behavior in the two limiting scenarios of single contact and multiple contacts
between the molecular wire and the nanotube interfacial atoms. In contrast to a
single contact the multiple-contact configuration acts as a filter selecting
single transport channels. It exhibits a scaling law for the conductance as a
function of coupling strength and tube diameter. We also observe an unusual
narrow-to-broad-to-narrow behavior of conductance resonances upon decreasing
the coupling.Comment: 4 pages, figures include
Thermoelectric effect in molecular electronics
We provide a theoretical estimate of the thermoelectric current and voltage
over a Phenyldithiol molecule. We also show that the thermoelectric voltage is
(1) easy to analyze, (2) insensitive to the detailed coupling to the contacts,
(3) large enough to be measured and (4) give valuable information, which is not
readily accessible through other experiments, on the location of the Fermi
energy relative to the molecular levels. The location of the Fermi-energy is
poorly understood and controversial even though it is a central factor in
determining the nature of conduction (n- or p-type). We also note that the
thermoelectric voltage measured over Guanine molecules with an STM by Poler et
al., indicate conduction through the HOMO level, i.e., p-type conduction.Comment: 4 pages, 3 figure
Coherent electron-phonon coupling and polaron-like transport in molecular wires
We present a technique to calculate the transport properties through
one-dimensional models of molecular wires. The calculations include inelastic
electron scattering due to electron-lattice interaction. The coupling between
the electron and the lattice is crucial to determine the transport properties
in one-dimensional systems subject to Peierls transition since it drives the
transition itself. The electron-phonon coupling is treated as a quantum
coherent process, in the sense that no random dephasing due to electron-phonon
interactions is introduced in the scattering wave functions. We show that
charge carrier injection, even in the tunneling regime, induces lattice
distortions localized around the tunneling electron. The transport in the
molecular wire is due to polaron-like propagation. We show typical examples of
the lattice distortions induced by charge injection into the wire. In the
tunneling regime, the electron transmission is strongly enhanced in comparison
with the case of elastic scattering through the undistorted molecular wire. We
also show that although lattice fluctuations modify the electron transmission
through the wire, the modifications are qualitatively different from those
obtained by the quantum electron-phonon inelastic scattering technique. Our
results should hold in principle for other one-dimensional atomic-scale wires
subject to Peierls transitions.Comment: 21 pages, 8 figures, accepted for publication in Phys. Rev. B (to
appear march 2001
Modeling transport through single-molecule junctions
Non-equilibrium Green's functions (NEGF) formalism combined with extended
Huckel (EHT) and charging model are used to study electrical conduction through
single-molecule junctions. Analyzed molecular complex is composed of asymmetric
1,4-Bis((2'-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitro-benzene
molecule symmetrically coupled to two gold electrodes [Reichert et al., Phys.
Rev. Lett. Vol.88 (2002), pp. 176804]. Owing to this model, the accurate values
of the current flowing through such junction can be obtained by utilizing basic
fundamentals and coherently deriving model parameters. Furthermore, the
influence of the charging effect on the transport characteristics is
emphasized. In particular, charging-induced reduction of conductance gap,
charging-induced rectification effect and charging-generated negative value of
the second derivative of the current with respect to voltage are observed and
examined for molecular complex.Comment: 8 pages, 3 figure
Decoherence in elastic and polaronic transport via discrete quantum states
Here we study the effect of decoherence on elastic and polaronic transport
via discrete quantum states. The calculations are performed with the help of
nonperturbative computational scheme, based on the Green's function theory
within the framework of polaron transformation (GFT-PT), where the many-body
electron-phonon interaction problem is mapped exactly into a single-electron
multi-channel scattering problem. In particular, the influence of dephasing and
relaxation processes on the shape of the electrical current and shot noise
curves is discussed in detail under the linear and nonlinear transport
conditions.Comment: 11 pages, 3 figure
Photon-Phonon-assisted tunneling through a single-molecular quantum dot
Based on exactly mapping of a many-body electron-phonon interaction problem
onto a one-body problem, we apply the well-established nonequilibrium Green
function technique to solve the time-dependent phonon-assisted tunneling at low
temperature through a single-molecular quantum dot connected to two leads,
which is subject to a microwave irradiation field. It is found that in the
presence of the electron-phonon interaction and the microwave irradiation
field, the time-average transmission and the nonlinear differential conductance
display additional peaks due to pure photon absorption or emission processes
and photon-absorption-assisted phonon emission processes. The variation of the
time-average current with frequency of the microwave irradiation field is also
studied.Comment: 9 pages, 6 figures, submitted to Phys. Rev. B. accepted by Phys. Rev.
Microscopic mechanisms of dephasing due to electron-electron interactions
We develop a non-perturbative numerical method to study tunneling of a single
electron through an Aharonov-Bohm ring where several strongly interacting
electrons are bound. Inelastic processes and spin-flip scattering are taken
into account. The method is applied to study microscopic mechanisms of
dephasing in a non-trivial model. We show that electron-electron interactions
described by the Hubbard Hamiltonian lead to strong dephasing: the transmission
probability at flux is high even at small interaction strength. In
addition to inelastic scattering, we identify two energy conserving mechanisms
of dephasing: symmetry-changing and spin-flip scattering. The many-electron
state on the ring determines which of these mechanisms will be at play:
transmitted current can occur either in elastic or inelastic channels, with or
without changing the spin of the scattering electron.Comment: 11 pages, 16 figures Submitted to Phys. Rev.
Theory of Current and Shot Noise Spectroscopy in Single-Molecular Quantum Dots with Phonon Mode
Using the Keldysh nonequilibrium Green function technique, we study the
current and shot noise spectroscopy of a single molecular quantum dot coupled
to a local phonon mode. It is found that in the presence of electron-phonon
coupling, in addition to the resonant peak associated with the single level of
the dot, satellite peaks with the separation set by the frequency of phonon
mode appear in the differential conductance. In the ``single level'' resonant
tunneling region, the differential shot noise power exhibit two split peaks.
However, only single peaks show up in the ``phonon assisted''
resonant-tunneling region. An experimental setup to test these predictions is
also proposed.Comment: 5 pages, 3 eps figures embedde