338 research outputs found
Electron-vibration effects on the thermoelectric efficiency of molecular junctions
The thermoelectric properties of a molecular junction model, appropriate for
large molecules such as fullerenes, are studied within a non-equilibrium
adiabatic approach in the linear regime at room temperature. A self-consistent
calculation is implemented for electron and phonon thermal conductance showing
that both increase with the inclusion of the electron-vibration coupling.
Moreover, we show that the deviations from the Wiedemann-Franz law are
progressively reduced upon increasing the interaction between electronic and
vibrational degrees of freedom. Consequently, the junction thermoelectric
efficiency is substantially reduced by the electron-vibration coupling. Even
so, for realistic parameters values, the thermoelectric figure of merit can
still have peaks of the order of unity. Finally, in the off-resonant electronic
regime, our results are compared with those of an approach which is exact for
low molecular electron densities. We give evidence that in this case additional
quantum effects, not included in the first part of this work, do not affect
significantly the junction thermoelectric properties in any temperature regime.Comment: 15 pages, 11 figures, 2 Appendice
Interplay between electron-electron and electron-vibration interactions on the thermoelectric properties of molecular junctions
The linear thermoelectric properties of molecular junctions are theoretically
studied close to room temperature within a model including electron-electron
and electron-vibration interactions on the molecule. A nonequilibrium adiabatic
approach is generalized to include large Coulomb repulsion through a
self-consistent procedure and applied to the investigation of large molecules,
such as fullerenes, within the Coulomb blockade regime. The focus is on the
phonon thermal conductance which is quite sensitive to the effects of strong
electron-electron interactions within the intermediate electron-vibration
coupling regime. The electron-vibration interaction enhances the phonon and
electron thermal conductance, and it reduces the charge conductance and the
thermopower inducing a decrease of the thermoelectric figure of merit. For
realistic values of junction parameters, the peak values of the thermoelectric
figure of merit are still of the order of unity since the phonon thermal
conductance can be even smaller than the electron counterpart.Comment: 8 pages, 1 Appendix, 12 pages. arXiv admin note: substantial text
overlap with arXiv:1406.377
Ground state features of the Frohlich model
Following the ideas behind the Feynman approach, a variational wave function
is proposed for the Fr\"ohlich model. It is shown that it provides, for any
value of the electron-phonon coupling constant, an estimate of the polaron
ground state energy better than the Feynman method based on path integrals. The
mean number of phonons, the average electronic kinetic and interaction
energies, the ground state spectral weight and the electron-lattice correlation
function are calculated and successfully compared with the best available
results.Comment: 6 figure
Effects of electron coupling to intra- and inter-molecular vibrational modes on the transport properties of single crystal organic semiconductors
Electron coupling to intra- and inter-molecular vibrational modes is
investigated in models appropriate to single crystal organic semiconductors,
such as oligoacenes. Focus is on spectral and transport properties of these
systems beyond perturbative approaches. The interplay between different
couplings strongly affects the temperature band renormalization that is the
result of a subtle equilibrium between opposite tendencies: band narrowing due
to interaction with local modes, band widening due to electron coupling to non
local modes. The model provides an accurate description of the mobility as
function of temperature: indeed, it has the correct order of magnitude, at low
temperatures, it scales as a power-law with the exponent
larger than unity, and, at high temperatures, shows an hopping behavior with a
small activation energy.Comment: 3 Figures, Submitte
Interplay between electron-phonon couplings and disorder strength on the transport properties of organic semiconductors
The combined effect of bulk and interface electron-phonon couplings on the
transport properties is investigated in a model for organic semiconductors
gated with polarizable dielectrics. While the bulk electron-phonon interaction
affects the behavior of mobility in the coherent regime below room temperature,
the interface coupling is dominant for the activated high contribution of
localized polarons. In order to improve the description of the transport
properties, the presence of disorder is needed in addition to electron-phonon
couplings. The effects of a weak disorder largely enhance the activation
energies of mobility and induce the small polaron formation at lower values of
electron-phonon couplings in the experimentally relevant window . The results are discussed in connection with experimental data of rubrene
organic field-effect transistors.Comment: 4 pages, 3 figure
Spectral, optical and transport properties of the adiabatic anisotropic Holstein model: Application to slightly doped organic semiconductors
Spectral, optical and transport properties of an anisotropic
three-dimensional Holstein model are studied within the adiabatic
approximation. The parameter regime is appropriate for organic semiconductors
used in single crystal based field effect transistors. Different approaches
have been used to solve the model: self-consistent Born approximation valid for
weak electron-phonon coupling, coherent potential approximation exact for
infinite dimensions, and numerical diagonalization for finite lattices. With
increasing temperature, the width of the spectral functions gets larger and
larger making the approximation of quasi-particle less accurate. On the
contrary, their peak positions are never strongly renormalized in comparison
with the bare ones. As expected, the density of states is characterized by an
exponential tail corresponding to localized states at low temperature. For weak
electron-lattice coupling, the optical conductivity follows a Drude behavior,
while, for intermediate electron-lattice coupling, a temperature dependent peak
is present at low frequency. For high temperatures and low particle densities,
the mobility always exhibits a power-law behavior as function of temperature.
With decreasing the particle density, at low temperature, the mobility shows a
transition from metallic to insulating behavior. Results are discussed in
connection with available experimental data.Comment: 9 pages, 7 figures, submitted to Phys. Rev.
Electronic transport within a quasi two-dimensional model for rubrene single-crystal field effect transistors
Spectral and transport properties of the quasi two-dimensional adiabatic
Su-Schrieffer-Heeger model are studied adjusting the parameters in order to
model rubrene single-crystal field effect transistors with small but finite
density of injected charge carriers. We show that, with increasing temperature
, the chemical potential moves into the tail of the density of states
corresponding to localized states, but this is not enough to drive the system
into an insulating state. The mobility along different crystallographic
directions is calculated including vertex corrections which give rise to a
transport lifetime one order of magnitude smaller than spectral lifetime of the
states involved in the transport mechanism. With increasing temperature, the
transport properties reach the Ioffe-Regel limit which is ascribed to less and
less appreciable contribution of itinerant states to the conduction process.
The model provides features of the mobility in close agreement with
experiments: right order of magnitude, scaling as a power law ,
with close or larger than two, and correct anisotropy ratio between
different in-plane directions. Due to a realistic high dimensional model, the
results are not biased by uncontrolled approximations.Comment: 10 pages, 9 figures, Submitte
Rashba quantum wire: exact solution and ballistic transport
The effect of Rashba spin-orbit interaction in quantum wires with hard-wall
boundaries is discussed. The exact wave function and eigenvalue equation are
worked out pointing out the mixing between the spin and spatial parts. The
spectral properties are also studied within the perturbation theory with
respect to the strength of the spin-orbit interaction and diagonalization
procedure. A comparison is done with the results of a simple model, the
two-band model, that takes account only of the first two sub-bands of the wire.
Finally, the transport properties within the ballistic regime are analytically
calculated for the two-band model and through a tight-binding Green function
for the entire system. Single and double interfaces separating regions with
different strengths of spin-orbit interaction are analyzed injecting carriers
into the first and the second sub-band. It is shown that in the case of a
single interface the spin polarization in the Rashba region is different from
zero, and in the case of two interfaces the spin polarization shows
oscillations due to spin selective bound states
Structural relaxation and low energy properties of Twisted Bilayer Graphene
The structural and electronic properties of twisted bilayer graphene are investigated from first principles and tight binding approach as a function of the twist angle (ranging from the first "magic" angle to , with the former corresponding to the largest unit cell, comprising 11164 carbon atoms). By properly taking into account the long-range van der Waals interaction, we provide the patterns for the atomic displacements (with respect to the ideal twisted bilayer). The out-of-plane relaxation shows an oscillating ("buckling") behavior, very evident for the smallest angles, with the atoms around the AA stacking regions interested by the largest displacements. The out-of-plane displacements are accompanied by a significant in-plane relaxation, showing a vortex-like pattern, where the vorticity (intended as curl of the displacement field) is reverted when moving from the top to the bottom plane and viceversa. Overall, the atomic relaxation results in the shrinking of the AA stacking regions in favor of the more energetically favorable AB/BA stacking domains. The measured flat bands emerging at the first magic angle can be accurately described only if the atomic relaxations are taken into account. Quite importantly, the experimental gaps separating the flat band manifold from the higher and lower energy bands cannot be reproduced if only in-plane or only out-of-plane relaxations are considered. The stability of the relaxed bilayer at the first magic angle is estimated to be of the order of 0.5-0.9 meV per atom (or 7-10 K). Our calculations shed light on the importance of an accurate description of the vdW interaction and of the resulting atomic relaxation to envisage the electronic structure of this really peculiar kind of vdW bilayers
Skeletal Anomaly Monitoring in Rainbow Trout (Oncorhynchus mykiss, Walbaum 1792) Reared under Different Conditions
The incidence of skeletal anomalies could be used as an indicator of the "quality" of rearing conditions as these anomalies are thought to result from the inability of homeostatic mechanisms to compensate for environmentally-induced stress and/or altered genetic factors. Identification of rearing conditions that lower the rate of anomalies can be an important step toward profitable aquaculture as malformed market-size fish have to be discarded, thus reducing fish farmers' profits. In this study, the occurrence of skeletal anomalies in adult rainbow trout grown under intensive and organic conditions was monitored. As organic aquaculture animal production is in its early stages, organic broodstock is not available in sufficient quantities. Non-organic juveniles could, therefore, be used for on-growing purposes in organic aquaculture production cycle. Thus, the adult fish analysed in this study experienced intensive conditions during juvenile rearing. Significant differences in the pattern of anomalies were detected between organically and intensively-ongrown specimens, although the occurrence of severe, commercially important anomalies, affecting 2-12.5% of individuals, was comparable in the two systems. Thus, organic aquaculture needs to be improved in order to significantly reduce the incidence of severe anomalies in rainbow trout
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