16 research outputs found
Charge Kondo Effect in Thermoelectric Properties of Lead Telluride doped with Thallium Impurities
We investigate the thermoelectric properties of PbTe doped with a small
concentration of Tl impurities acting as acceptors and described by
Anderson impurities with negative on-site (effective) interaction. The
resulting charge Kondo effect naturally accounts for a number of the low
temperature anomalies in this system, including the unusual doping dependence
of the carrier concentration, the Fermi level pinning and the self-compensation
effect. The Kondo anomalies in the low temperature resistivity at temperatures
and the -dependence of the residual resistivity are
also in good agreement with experiment. Our model also captures the qualitative
aspects of the thermopower at higher temperatures for high
dopings () where transport is expected to be largely dominated by
carriers in the heavy hole band of PbTe.Comment: chapter contributed to 'New Materials for Thermoelectric
Applications: Theory and Experiment' Springer Series: NATO Science for Peace
and Security Series - B: Physics and Biophysics, pp. 67-80, ed. Veljko
Zlati\'c, and Alex Hewson (Editor). ISBN: 978-94-007-4983-2 (2013
Simulation of dimensionality effects in thermal transport
The discovery of nanostructures and the development of growth and fabrication
techniques of one- and two-dimensional materials provide the possibility to
probe experimentally heat transport in low-dimensional systems. Nevertheless
measuring the thermal conductivity of these systems is extremely challenging
and subject to large uncertainties, thus hindering the chance for a direct
comparison between experiments and statistical physics models. Atomistic
simulations of realistic nanostructures provide the ideal bridge between
abstract models and experiments. After briefly introducing the state of the art
of heat transport measurement in nanostructures, and numerical techniques to
simulate realistic systems at atomistic level, we review the contribution of
lattice dynamics and molecular dynamics simulation to understanding nanoscale
thermal transport in systems with reduced dimensionality. We focus on the
effect of dimensionality in determining the phononic properties of carbon and
semiconducting nanostructures, specifically considering the cases of carbon
nanotubes, graphene and of silicon nanowires and ultra-thin membranes,
underlying analogies and differences with abstract lattice models.Comment: 30 pages, 21 figures. Review paper, to appear in the Springer Lecture
Notes in Physics volume "Thermal transport in low dimensions: from
statistical physics to nanoscale heat transfer" (S. Lepri ed.
First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes
We overview nonequilibrium Green function combined with density functional
theory (NEGF-DFT) modeling of independent electron and phonon transport in
nanojunctions with applications focused on a new class of thermoelectric
devices where a single molecule is attached to two metallic zigzag graphene
nanoribbons (ZGNRs) via highly transparent contacts. Such contacts make
possible injection of evanescent wavefunctions from ZGNRs, so that their
overlap within the molecular region generates a peak in the electronic
transmission. Additionally, the spatial symmetry properties of the transverse
propagating states in the ZGNR electrodes suppress hole-like contributions to
the thermopower. Thus optimized thermopower, together with diminished phonon
conductance through a ZGNR/molecule/ZGNR inhomogeneous structure, yields the
thermoelectric figure of merit ZT~0.5 at room temperature and 0.5<ZT<2.5 below
liquid nitrogen temperature. The reliance on evanescent mode transport and
symmetry of propagating states in the electrodes makes the
electronic-transport-determined power factor in this class of devices largely
insensitive to the type of sufficiently short conjugated organic molecule,
which we demonstrate by showing that both 18-annulene and C10 molecule
sandwiched by the two ZGNR electrodes yield similar thermopower. Thus, one can
search for molecules that will further reduce the phonon thermal conductance
(in the denominator of ZT) while keeping the electronic power factor (in the
nominator of ZT) optimized. We also show how often employed Brenner empirical
interatomic potential for hydrocarbon systems fails to describe phonon
transport in our single-molecule nanojunctions when contrasted with
first-principles results obtained via NEGF-DFT methodology.Comment: 20 pages, 6 figures; mini-review article prepared for the special
issue of the Journal of Computational Electronics on "Simulation of Thermal,
Thermoelectric, and Electrothermal Phenomena in Nanostructures", edited by I.
Knezevic and Z. Aksamij