Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular scale applications. The theoretical and mathematical techniques to treat electron and phonon transport are leading to model the physical properties of nano and molecular scale junctions. My aim in this paper is to review the theoretical and mathematical techniques to treat electron and phonon transport in nano and molecular scale junctions leading to models of their physical properties. This helps not only to understand the experimental observations but also provides a vital design tool to develop strategies for molecular electronic building blocks, thermoelectric device and sensors.
It has been proposed for a long time now that the reduction of the thermal conductivity by reducing the phonon mean free path is one of the best way to improve the current performance of thermoelectrics. By measuring the thermal conductance and thermal conductivity of nanowires and thin films, we show different ways of increasing the phonon scattering from low temperature up to room temperature experiments. It is shown that playing with the geometry (constriction, periodic structures, nano-inclusions), from the ballistic to the diffusive limit, the phonon thermal transport can be severely alte…
Topological edge states are predicted to be responsible for the high efficient thermoelectric response of topological insulators, currently the best thermoelectric materials. However, to explain their figure of merit the coexistence of topological electrons, entropy and phonons can not be considered independently. In a background that puts together electrodynamics and topology, through an expression for the topological intrinsic field, we treat relativistic phonons within the topological surface showing their ability to modulate the Berry curvature of the bands and then playing a fundamental r…
The thermoelectric figures of merit of pristine two-dimensional materials are predicted to be significantly less than unity, making them uncompetitive as thermoelectric materials. Here we elucidate a new strategy that overcomes this limitation by creating multi-layer nanoribbons of two different materials and allowing thermal and electrical currents to flow perpendicular to their planes. To demonstrate this enhancement of thermoelectric efficiency ZT, we analyse the thermoelectric performance of monolayer molybdenum disulphide (MoS2) sandwiched between two graphene monolayers and demonstrate t…
We theoretically study how one can control and enhance nonlinear thermoelectricity by regulating quantum coherence in nanostructures such as a quantum dot system or a single-molecule junction. In nanostructures, the typical temperature scale is much smaller than the resonance width, which largely suppresses thermoelectric effects. Yet we demonstrate one can achieve a reasonably good thermoelectric performance by regulating quantum coherence. Engaging a quantum-dot interferometer (a quantum dot embedded in the ring geometry) as a heat engine, we explore the idea of thermoelectric enhancement in…
We investigate the time evolution of the thermopower in a vibrating quantum dot suddenly shifted into the Kondo regime via a gate voltage by adopting the time-dependent non-crossing approximation and linear response Onsager relations. Behaviour of the instantaneous thermopower is studied for a range of temperatures both in zero and strong electron-phonon coupling. We argue that inverse of the saturation value of decay time of thermopower to its steady state value might be an alternative tool in determination of the Kondo temperature and the value of the electron-phonon coupling strength.
We measure the thermoelectric response of Corbino structures in the quantum Hall effect regime and compare it with a theoretical analysis. The measured thermoelectric voltages are qualitatively and quantitatively simulated based upon the independent measurement of the conductivity indicating that they originate predominantly from the electron diffusion. Electron-phonon interaction does not lead to a phonon-drag contribution in contrast to earlier Hall-bar experiments. This implies a description of the Onsager coefficients on the basis of a single transmission function, from which both thermovo…
The introduction of 'twist' or relative rotation between two atomically thin van der Waals (vdW) membranes gives rise to periodic Moire potential, leading to a substantial altercation of the band structure of the planar assembly. While most of the recent experiments primarily focus on the electronic-band hybridization by probing in-plane transport properties, here we report out-of-plane thermoelectric measurements across the van der Waals gap in twisted bilayer graphene (tBLG), which exhibits an interplay of twist-dependent inter-layer electronic and phononic hybridization. We show that at a l…
By employing a Boltzmann transport equation and using an energy and size dependent relaxation time ($τ$) approximation (RTA), we evaluate self-consistently the thermoelectric figure-of-merit $ZT$ of a quantum wire with rectangular cross-section. The inferred $ZT$ shows abrupt enhancement in comparison to its counterparts in bulk systems. Still, the estimated $ZT$ for the representative Bi$_2$Te$_3$ nanowires and its dependence on wire parameters deviate considerably from those predicted by the existing RTA models with a constant $τ$. In addition, we address contribution of the higher energy su…
At present, topological insulators are the most efficient thermoelectric materials at room temperature. However, at non-zero temperatures, it seems to arise a conflict between having time-reversal symmetry, which implies minimal entropy, and the Seebeck coefficient, which is the entropy carried by each electric charge unit. This has obliged us to analyze the mathematical and physical background taking into account relativistic phonons besides the electrons within quantum field theory. In this search, we found an approximate expression for the intrinsic topological field b in terms of the Chern…
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 propaga…
We study the thermoelectric properties of a Kramers pair of helical edge states of the quantum spin Hall effect coupled to a nanomagnet with a component of the magnetization perpendicular to the direction of the spin-orbit interaction of the host. We show that the transmission function of this structure has the desired qualities for optimal thermoelectric performance in the quantum coherent regime. For a single magnetic domain there is a power generation close to the optimal bound. In a configuration with two magnetic domains with different orientations, pronounced peaks in the transmission fu…
The resonant tunneling model is the simplest model for describing electronic transport through nanoscale objects like individual molecules. A complete understanding includes not only charge transport but also thermal transport and their intricate interplay. Key linear response observables are the electrical conductance G and the Seebeck coefficient S. Here we present experiments on unspecified resonant tunnel junctions and molecular junctions that uncover correlations between $G$ and $S$, in particular rigid boundaries for $S(G)$. We find that these correlations can be consistently understood …
Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we present a theoretical and computational framework to describe phonon transport with position, momentum and scattering event resolution. We apply this framework to a single material spherical nanoparticle for which the multidimensional resolution offers insight into the physical origin of phonon thermalization, and length-scale dependent anisotropy of steady-…
The thermal dynamics induced by ultrashort laser pulses in nanoscale systems, i.e. all-optical time-resolved nanocalorimetry is theoretically investigated from 300 to 1.5 K. We report ab-initio calculations describing the temperature dependence of the electron-phonon interactions for Cu nanodisks supported on Si. The electrons and phonons temperatures are found to decouple on the ns time scale at 10 K, which is two orders of magnitude in excess with respect to that found for standard low-temperature transport experiments. By accounting for the physics behind our results we suggest an alternati…
Despite its intrinsic non-equilibrium origin, thermoelectricity in nanoscale systems is usually described within a static scattering approach which disregards the dynamical interaction with the thermal baths that maintain energy flow. Using the theory of open quantum systems we show instead that unexpected properties, such as a resonant structure and large sign sensitivity, emerge if the non-equilibrium nature of this problem is considered. Our approach also allows us to define and study a local temperature, which shows hot spots and oscillations along the system according to the coupling of t…
We analyze the power output of a quantum dot machine coupled to two electronic reservoirs via thermoelectric contacts, and to two thermal reservoirs - one hot and one cold. This machine is a nanoscale analogue of a conventional thermocouple heat-engine, in which the active region being heated is unavoidably also exchanging heat with its cold environment. Heat exchange between the dot and the thermal reservoirs is treated as a capacitive coupling to electronic fluctuations in localized levels, modeled as two additional quantum dots. The resulting multiple-dot setup is described using a master e…
Within the framework of nonequilibrium Green's functions, we investigate the thermoelectric transport in a single molecular junction with electron-phonon and electron-electron interactions. By transforming into a displaced phonon basis, we are able to deal with these interactions non-perturbatively. Then, by invoking the weak tunneling limit, we are able to calculate the thermoelectricity. Results show that at low temperatures, resonances of the thermoelectric figure of merit ZT occur around the sides of resonances of electronic conductance but drops dramatically to zero at exactly these reson…
Using first-principles calculations combined with Boltzmann transport theory, we investigate the effects of topological edge states on the thermoelectric properties of Bi nanoribbons. It is found that there is a competition between the edge and bulk contributions to the Seebeck coefficients. However, the electronic transport of the system is dominated by the edge states because of its much larger electrical conductivity. As a consequence, a room temperature value exceeding 3.0 could be achieved for both p- and n-type systems when the relaxation time ratio between the edge and the bulk states i…
Similar to electron waves, the phonon states in semiconductors can undergo changes induced by external boundaries. Modification of acoustic phonon spectrum in structures with periodically modulated elastic constant or mass density - referred to as phononic crystals - has been proven experimentally and utilized in practical applications. A possibility of modifying acoustic phonon spectrum in individual nanostructures via spatial confinement would bring tremendous benefits for controlling phonon-electron interaction and thermal conduction at nanoscale. However, despite strong scientific and prac…
Direct measurement of local phonon dispersion in individual nanostructures can greatly advance our understanding of their electrical, thermal, and mechanical properties. However, such experimental measurements require extremely high detection sensitivity and combined spatial, energy and momentum resolutions, thus has been elusive. Here, we develop a four-dimensional electron energy loss spectroscopy (4D-EELS) technique based a monochromated scanning transmission electron microscope (STEM), and present the position-dependent phonon dispersion measurement in individual boron nitride nanotubes (B…
Phonons - quanta of crystal lattice vibrations - reveal themselves in all electrical, thermal and optical phenomena in materials. Nanostructures open exciting opportunities for tuning the phonon energy spectrum and related properties of materials for specific applications. The possibilities for controlled modification of the phonon transport and phonon interactions - referred to as phonon engineering or phononics - increase even further with the advent of graphene and two-dimensional van der Waals materials. We describe methods for tuning the phonon spectrum and controlling the thermal propert…
As a critical way to modulate thermal transport in nanostructures, phonon resonance hybridization has become an issue of great concern in the field of phonon engineering. In this work, we optimized phonon transport across graphene nanoribbon and obtained minimized thermal conductance by means of designing pillared nanostructures based on resonance hybridization. Specifically, the optimization of thermal conductance was performed by the combination of atomic Green` s function and Bayesian optimization. Interestingly, it is found that thermal conductance decreases non-monotonically with the incr…
We have developed a new theoretical formalism for phonon transport in nanostructures using the nonequilibrium phonon Green's function technique and have applied it to thermal conduction in defective carbon nanotubes. The universal quantization of low-temperature thermal conductance in carbon nanotubes can be observed even in the presence of local structural defects such as vacancies and Stone-Wales defects, since the long wavelength acoustic phonons are not scattered by local defects. At room temperature, however, thermal conductance is critically affected by defect scattering since incident p…
We present measurements at millikelvin temperatures of the microwave-frequency acoustic properties of a crystalline silicon nanobeam cavity incorporating a phononic bandgap clamping structure for acoustic confinement. Utilizing pulsed laser light to excite a co-localized optical mode of the nanobeam cavity, we measure the dynamics of cavity acoustic modes with single-phonon sensitivity. Energy ringdown measurements for the fundamental $5$~GHz acoustic mode of the cavity shows an exponential increase in phonon lifetime versus number of periods in the phononic bandgap shield, increasing up to $τ…
Anisotropic phonon transport along different lattice directions of two-dimensional (2D) materials has been observed, however, the effect decreases with increasing the thickness beyond a few atomic layers. Here we establish a novel mechanism to induce anisotropic phonon transport in quasi-2D materials with isotropic symmetry. The phonon propagation is guided by resonance hybridization with surface nanostructures. We demonstrate that the thermal conductivity of 3 nm-thick silicon membrane with surface nanofins is greater by $\sim50\%$ parallel to the fins than that perpendicular to the fins.
Phonon dispersions in <100> silicon nanowires (SiNW) are modeled using a Modified Valence Force Field (MVFF) method based on atomistic force constants. The model replicates the bulk Si phonon dispersion very well. In SiNWs, apart from four acoustic like branches, a lot of flat branches appear indicating strong phonon confinement in these nanowires and strongly affecting their lattice properties. The sound velocity (Vsnd) and the lattice thermal conductance (kl) decrease as the wire cross-section size is reduced whereas the specific heat (Cv) increases due to increased phonon confinement and su…
Electron spin relaxation in nanowire-based quantum dots induced by confined phonons is investigated theoretically. Due to the one-dimensional nature of the confined phonons, the van Hove singularities of the confined phonons and the zero of the form factor of the electron-phonon coupling can lead to unique features of the spin relaxation rate. Extremely strong spin relaxation can be obtained at the van Hove singularity. Meanwhile the spin relaxation rate can also be greatly suppressed at the zero of the form factor. This unique feature indicates the flexibility of nanowire-based quantum dots i…
We investigate the electron population dynamics in an ensemble of nearly isolated insulating nanoparticles, each nanoparticle modeled as an electronic two-level system coupled to a single vibrational mode. We find that at short times the ensemble-averaged excited-state population oscillates but has a decaying envelope. At long times, the oscillations become purely sinusoidal about a ``plateau'' population, with a frequency determined by the electron-phonon interaction strength, and with an envelope that decays algebraically as t^-{1/2} We use this theory to predict electron-phonon dynamics in …
Electron scattering rates in metallic single-walled carbon nanotubes are studied using an atomic force microscope as an electrical probe. From the scaling of the resistance of the same nanotube with length in the low and high bias regimes, the mean free paths for both regimes are inferred. The observed scattering rates are consistent with calculations for acoustic phonon scattering at low biases and zone boundary/optical phonon scattering at high biases.
We discuss the rich vibrational dynamics of nanometer-scale semiconducting and insulating crystals as probed by localized electronic impurity states, with an emphasis on nanoparticles that are only weakly coupled to their environment. Two principal regimes of electron-phonon dynamics are distinguished, and a brief survey of vibrational-mode broadening mechanisms is presented. Recent work on the effects of mechanical interaction with the environment is discussed.
Heat transfer between two surfaces separated by a nanometre gap is important for a number of applications ranging from spaced head disk systems, scanning thermal microscopy and thermal transport in aerogels. At these separation distances, near field radiative heat transfer competes with heat transfer mediated by phonons. Here we quantify the contribution of phonon assisted heat transfer between apolar solids using lattice dynamics combined with ab-initio calculations. We clearly demonstrate that phonons dominate heat transfer for subnanometre gaps. Strikingly, we conclude that even in the situ…
In order to fully understand nanoscale heat transport it is necessary to spectrally characterize phonon transmission in nanostructures. Towards this goal we have developed a microfabricated phonon spectrometer. We utilize microfabricated superconducting tunnel junction-based (STJ) phonon transducers for the emission and detection of tunable, non-thermal, and spectrally resolved acoustic phonons, with frequencies ranging from ~100 to ~870 GHz, in silicon microstructures. We show that phonon spectroscopy with STJs offers a spectral resolution of ~15-20 GHz, which is ~20 times better than thermal…
Advances in the fabrication and characterization of nanoscale systems now allow for a deeper understanding of one of the most basic issues in science and technology: the flow of energy at the microscopic level. In this Colloquium we survey recent advances and present understanding of physical mechanisms of energy transport in nanostructures, focusing mainly on molecular junctions and atomic wires. We examine basic issues such as thermal conductivity, thermoelectricity, local temperature and heating, and the relation between energy current density and temperature gradient - known as Fourier's l…
Unlike classical heat diffusion at the macroscale, nanoscale heat transport can occur without energy dissipation because phonons can travel in straight lines for hundreds of nanometres. Despite recent experimental evidence of such ballistic phonon transport, control over its directionality, and thus its practical use, remains a challenge, as the directions of individual phonons are chaotic. Here, we show a way to control the directionality of ballistic phonon transport using silicon thin-films with arrays of holes. First, we demonstrate the formation of directional heat fluxes in the passages …
Nano-structuring impurity-doped crystals affects the phonon density of states and thereby modifies the atomic dynamics induced by interaction with phonons. We propose the use of nano-structured materials in the form of powders or phononic bandgap crystals to enable or improve persistent spectral hole-burning and coherence for inhomogeneously broadened absorption lines in rare-earth-ion-doped crystals. This is crucial for applications such as ultra-precise radio-frequency spectrum analyzers and optical quantum memories. As an example, we discuss how phonon engineering can enable spectral hole b…
Surface phonon polaritons hold much potential for subwavelength control and manipulation of light at the infrared to terahertz wavelengths. Here, aided by monochromatic scanning transmission electron microscopy - electron energy loss spectroscopy technique, we study the excitation of optical phonon modes in SiC nanorods. Surface phonon polaritons are modulated by the geometry and size of SiC nanorods. In particular, we study the dispersion relation, spatial dependence and geometry and size effects of surface phonon polaritons. These experimental results are in agreement with dielectric respons…
Resonant Raman spectroscopy is realized on closely spaced nanowire based quantum wells. Phonon quantization consistent with 2.4 nm thick quantum wells is observed, in agreement with cross-section transmission electron microscopy measurements and photoluminescence experiments. The creation of a high density plasma within the quantized structures is demonstrated by the observation of coupled plasmon-phonon modes. The density of the plasma and thereby the plasmon-phonon interaction is controlled with the excitation power. This work represents a base for further studies on confined high density ch…
The optical properties of quantum dots embedded in a catalytically grown semiconductor nanowire are studied theoretically. In comparison to dots in a bulk environment, the excitonic absorption is strongly modified by the one-dimensional character of the nanowire phonon spectrum. In addition to pronounced satellite peaks due to phonon-assisted absorption, we find a finite width of the zero-phonon line already in the lowest-order calculation.
Because of high surface-to-volume ratio, the most prominent size effect limiting thermal transport originates from phonon-surface scattering in nanostructures. Herein we propose the mechanism of phonon scattering by the bond strength imperfections on surface of nanostructures, and derive the phonon scattering rate of this mechanism by quantum perturbation theory combining with bond order theory. By incorporating this phonon-surface scattering mechanism to phonon Boltzmann transport equation, we calculate the thermal conductivity of silicon thin films and silicon nanowires, and find that the ca…
It appears feasible with nanostructures to perform calorimetry at the level of individual thermal phonons. Here I outline an approach employing monocrystalline mesoscopic insulators, which can now be patterned from semiconductor heterostructures into complex geometries with full, three- dimensional relief. Successive application of these techniques also enables definition of integrated nanoscale thermal transducers; coupling these to a dc SQUID readout yields the requisite energy sensitivity and temporal resolution with minimal back action. The prospect of phonon counting opens intriguing expe…
In contrast with carbon nanotubes, the absence of translational symmetry (or periodical boundary condition) in the restricted direction of zigzag graphene nanoribbon removes the selection rule of subband number conservation. However, zigzag graphene nanoribbons with even dimers do have the inversion symmetry. We, therefore, propose a selection rule of parity conservation for electron-phonon interactions. The electron-phonon scattering matrix in zigzag graphene nanoribbons is developed using the tight-binging model within the deformation potential approximation.
A variational solution of the coupled electron-phonon Boltzmann equations is used to calculate the phonon drag contribution to the thermopower in a 1-D system. A simple formula is derived for the temperature dependence of the phonon drag in metallic, single-walled carbon nanotubes. Scattering between different electronic bands yields nonzero values for the phonon drag as the Fermi level varies.
Suppressing phonon propagation in nanowires is an essential goal towards achieving efficient thermoelectric devices. Recent experiments have shown unambiguously that surface roughness is a key factor that can reduce the thermal conductivity well below the Casimir limit in thin crystalline silicon nanowires. We use insights gained from the experimental studies to construct a simple analytically tractable model of the phonon-surface roughness interaction that provides a better theoretical understanding of the effects of surface roughness on the thermal conductivity, which could potentially help …
Understanding phonon transport mechanisms in nanostructures is of great importance for delicately tailoring thermal properties. Combining phonon particle and wave effects through different strategies, previous studies have obtained ultra-low thermal conductivity in nanostructures. However, phonon particle and wave effects are coupled together, that is their individual contributions to phonon transport cannot be figured out. Here, we present how to quantify the particle and wave effects on phonon transport by combining Monte Carlo and atomic green function methods. We apply it to 1D silicon nan…
The high-bias electrical transport properties of suspended metallic single-walled carbon nanotubes (SWNTs) are investigated at various temperatures in vacuum, in various gases and when coated with molecular solids. It is revealed that non-equilibrium optical phonon effects in suspended nanotubes decrease as the ambient temperature increases. Gas molecules surrounding suspended SWNTs assist the relaxation of hot phonons and afford enhanced current flow along nanotubes. Molecular solids of carbon dioxide frozen onto suspended SWNTs quench the non-equilibrium phonon effect. The discovery of stron…
We explore electronic transport in a nanotube quantum dot strongly coupled with vibrations and weakly with leads and the thermal environment. We show that the recent observation of anomalous conductance signatures in single-walled carbon nanotube (SWCNT) quantum dots can be understood quantitatively in terms of current driven `hot phonons' that are strongly correlated with electrons. Using rate equations in the many-body configuration space for the joint electron-phonon distribution, we argue that the variations are indicative of strong electron-phonon coupling requiring an analysis beyond the…
The concept of coherence is one of the fundamental phenomena in electronics and optics. In addition to electron and photon, phonon, is another important energy and information carrier in nature. Without any doubt, exploration of the phonon coherence and its impact on thermal conduction will markedly change many aspects in broad applications for heat control and management in the real world. So far, the application of coherent effect on manipulation of phonon transport is a challenge work. In this article, we review recent advances in the study of the phonon coherent transport in nanomaterials …
We calculate the current-voltage characteristic of metallic nanotubes at high bias voltage showing that a bottleneck exists for short nanotubes in contrast to large ones. We attribute this to a redistribution of lower-lying acoustic phonons caused by phonon-phonon scattering with hot optical phonons. The current-voltage characteristic and the electron and phonon distribution functions are derived analytically, and serve to obtain in a self-contained way the frequency shift and line broadening of the zone center optical phonons due to the electron-phonon coupling at high bias. We obtain a posit…
The notion of nanomachines has recently emerged to engage and use collective action of ensembles of nanoscale components or systems. Here we present a heat-gradient driven nanomachine concept which through appropriate coupling between quantum nanosystems is capable of realising and maintaining an inversion. Based on a Lindblad form of the Quantum Master Equation with a semiclassical coupling to the lattice displacement phonon field we show that this positive inversion can be harnessed to generate coherent optomechanical oscillations and phonon lasing.
Wave effects of phonons can give rise to controllability of heat conduction beyond that by particle scattering at surfaces and interfaces. In this work, we propose a new class of 3D nanostructure: a silicon-nanowire-cage (SiNWC) structure consisting of silicon nanowires (SiNWs) connected by nano-cross-junctions (NCJs). We perform equilibrium molecular dynamics (MD) simulations, and find an ultralow value of thermal conductivity of SiNWC, 0.173 Wm-1K-1, which is one order lower than that of SiNWs. By further modal analysis and atomistic Green's function calculations, we identify that the large …
The thermal conductance of straight and corrugated monocrystalline silicon nanowires has been measured between 0.3 K and 5 K. The difference in the thermal transport between corrugated nanowires and straight ones demonstrates a strong reduction in the mean free path of the phonons. This averaged mean free path is remarkably smaller than the smaller diameter of the nanowire, evidencing a phonon thermal transport reduced below the Casimir limit. Monte Carlo simulations highlight that this effect can be attributed to significant multiple scattering of ballistic phonons occuring on the corrugated …
High bias electrical transport characteristics of freely suspended metallic single-walled carbon nanotubes (SWNTs) are investigated at 250-400K in vacuum and various gases. Self-heating is exploited to examine the temperature dependence of phonon transport and optical phonon decay in SWNTs. The acoustic phonon thermal conductivity of a SWNT follows ~1/T at high temperatures. Non-equilibrium optical phonon effects in suspended nanotubes decrease as the ambient temperature increases. Gas molecules assist the relaxation of hot optical phonons along the tube length and enable enhanced current flow…
Prior experimental studies showed that nanowires are promising structures for improving the thermoelectric performance of practical thermoelectric materials due to the strongly induced phonon-boundary scattering. However, few studies examined the impact of phonon-boundary scattering on the thermal conductivity of thermoelectric nanowires from a first-principle approach. In this work, we systematically study the role of phonon-boundary scattering with different boundary specularities on the thermal conductivity of PbSe nanowires by rigorously solving the full phonon Boltzmann transport equation…
The role of self-heating and hot-phonons on electronic transport in metallic single walled carbon nanotube is examined by solving a coupled electron-optical phonon (OP) Boltzmann transport equation and the classical heat equation. We find that self-heating reduces the high bias conductance, thus explaining the short OP mean free paths observed experimentally, while the non-equilibrium OP population reduces the overall current level. Comparison with experimental data shows that for tubes on a substrate, no significant population of hot phonons builds up under the normal range of applied bias. T…
We analyze generation of phonons in tunneling structures with two electron states coupled by electron-phonon interaction. The conditions of strong vibration excitations are determined and dependence of non-equilibrium phonon occupation numbers on the applied bias is found. For high vibration excitation levels self consistent theory for the tunneling transport is presented.
Based on first-principles approaches, we study the ballistic phonon transport properties of finite monatomic carbon chains stretched between graphene nanoribbons, an $sp$-$sp^2$ hybrid carbon nanostructure that has recently seen significant experimental advances in its synthesis. We find that the lattice thermal conductance anomalously increases with tensile strain for the even-numbered carbon chains that adopt the alternating bond-length polyyne configuration. On the other hand, in the odd-numbered carbon chain cases, which assume the equal bond-length cumulene configuration, phonon conductan…
