While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature conditions. Most previous studies only focused on the phononic contribution, and neglected the electronic part. Meanwhile, the treatment on phonon transport is not rigorous as a few ingredients, such as four-phonon scatterings, phonon renormalization and thermal expansion, are ignored. In this paper, we present a Boltzmann transport equation study on high-temperature thermal conduction in bulk silicon by considering the effects of both phonons and electrons, and explore the role of the missing parts in the previous studies on the thermal conductivity at elevated temperature. For the phonon transport, four-phonon scattering is found to considerably reduce the thermal conductivity when the temperature is larger than 700 K, while the effects of phonon renormalization and thermal expansion on phononic thermal conductivity are negligible. Bipolar contribution to the electronic thermal conductivity calculated from first-principles is implemented for the first time. More than 25% of heat is shown to be conducted by electrons at 1500 K. The computed total thermal conductivity of silicon faithfully reproduces the measured data. The approach presented in this paper is expected to be applied to other high-temperature functional materials, and the results could serve as benchmarks and help to explain the high-temperature phonon and electron transport phenomena.
In contrast to established work that use diffuse surface scattering as the mechanism to lower the thermal conductivities, we show that the largest reduction of heat conduction in thin films is achieved via specular scattering. Our results create a new paradigm for heat conduction manipulation since smooth surfaces , in contrast to rough surfaces , are shown to be more effective on suppressing heat conduction.
A key step towards dissipationless transport devices is the quantum anomalous Hall effect, which is characterized by an integer quantized Hall conductance in a ferromagnetic insulator with strong spin-orbit coupling. In this work, the anomalous Hall effect due to the impurity scattering, namely the extrinsic anomalous Hall effect, is studied when the Fermi energy crosses with the topologically nontrivial conduction band of a quantum anomalous Hall system. Two major extrinsic contributions, the side-jump and skew-scattering Hall conductivities, are calculated using the diagrammatic techniques i…
The surface conductivity for conduction electrons with a fixed chirality in a topological insulator with impurities scattering is considered. The surface excitations are described by the Weyl Hamiltonian. For a finite chemical potential one projects out the hole band and one obtains a single electronic band with a fixed chirality. One obtains a model of spinless electrons which experience a half vortex when they return to the origin. As a result the conductivity is equivalent to a spinless problem with correlated noise which gives rise to anti-localization. We compute conductivity as a functio…
The electronic and transport properties of (10, 0) single-walled carbon nanotube are studied by performing the first-principles calculations and semi-classical Boltzmann theory. It is found that the (10, 0) tube exhibits considerably large Seebeck coefficient and electrical conductivity which is highly desirable for good thermoelectric materials. Together with the lattice thermal conductivity predicted by non-equilibrium molecular dynamics simulations, the room temperature ZT value of (10, 0) tube is estimated to be 0.15 for p-type carriers. Moreover, the ZT value exhibits strong temperature d…
A thermal transport mechanism leading to the enhanced thermal conductivity of Graphene nanofluids has been proposed. The Graphene sheet size is postulated to be the key to the underlying mechanism. Based on a critical sheet size derived from Stokes-Einstein equation for the poly-dispersed nanofluid, sheet percolation and Brownian motion assisted sheet collisions are used to explain the heat conduction. A collision dependant dynamic conductivity considering Debye approximated volumetric specific heat due to phonon transport in Graphene has been incorporated. The model has been found to be in go…
Based on a self-consistent $t$-matrix approximation, we explore the influence of magnetic and nonmagnetic doping on the surface electronic states and conductivity of topological insulators. We show that warping parameter has a crucial impact on the density of states and dc conductivity of the doped surfaces. As the warping strength is increased, the surface density of states at high energies is suppressed and the resonant states induced by impurities in the vicinity of the Dirac point gradually disappear. It is found that nonmagnetic impurities break electron-hole symmetry at low warping stren…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity accumulation function. The main advantage of our method is twofold. First, while the scattering times and dispersion curves are unknown for most materials, the phonon mean free path distribution can be directly obtained by experiments. As a consequence, a wider range of materials can be simulated than with a frequency-dependent approach. Second, when phonon dispersions…
The conduction of a single-wall carbon nanotube depends on the pitch. If there are an integral number of carbon hexagons per pitch, then the system is periodic along the tube axis and allows "holes" (, and not "electrons",) to move inside the tube. This case accounts for a semiconducting behavior with the activation energy of the order of around 3 meV. There is a distribution of the activation energy since the pitch and the circumference can vary. Otherwise nanotubes show metallic behaviors. "Electrons" and "holes" can move in the graphene wall (two dimensions). The conduction in the wall is t…
We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor heterostructures. Synthesized by the hot filament chemical vapour deposition technique, the degree of structural disorder in the films, confirmed from Raman spectroscopy, is found to be controllable, resulting in the transition of conduction mechanism from localized and activated to the metallic conduction regime. Hence through high field magneto-resistance mea…
The temperature dependence of both components of the resistivity tensor $\varrho_{xx}(T)$ and $\varrho_{xy}(T)$ has been studied at T $\geq$ 4.2 K within IQHE plateaux around filling factors ν=2 and ν=4 of medium- -mobility GaAs/AlGaAs heterostructures. In the middle of the mobility gap standard activated conductivity has been found with activation energies $Δ$ scaling well with $\hbarω_{c} / 2$ . At filling factors slightly below $ν$=2 another contribution adds to the activated conductivity at T $\leq$ 12 K. This additional contribution can be further enhanced at higher mesuring d.c. currents…
Using nonequilibrium molecular dynamics simulations, we study the heat conduction in graphene flakes composed by two regions. One region is mass-loaded and the other one is intact. It is found that the mass interface between the two regions greatly decreases the thermal conductivity, but it would not bring thermal rectification effect. The dependence of thermal conductivity upon the heat flux and the mass difference ratio are studied to confirm the generality of the result. The interfacial scattering of solitons is studied to explain the absence of rectification effect.
Interactions in electron systems can lead to viscous flows in which correlations allow electrons to avoid disorder scattering, reducing momentum loss and dissipation. We illustrate this behavior in a viscous pinball model, describing electrons moving in the presence of dilute point-like defects. Conductivity is found to obey an additive relation $σ=σ_0+Δσ$, with a non-interacting Drude contribution $σ_0$ and a contribution $Δσ>0$ describing conductivity enhancement due to interactions. The quantity $Δσ$ is enhanced by a logarithmically large factor originating from the Stokes paradox at the hy…
In this letter we study thermal conduction in mass-graded graphene flakes by nonequilibrium molecular dynamics simulations. It is found that mass-graded graphene flakes reveal no thermal rectification effect in thermal conduction process. The dependence of thermal conductivity upon the heat flux and the mass gradient are studied to confirm the generality of the result.The mechanism leading to the absence of thermal rectification effect is also discussed.
Strongly interacting electrons can move in a neatly coordinated way, reminiscent of the movement of viscous fluids. Here we show that in viscous flows interactions facilitate transport, allowing conductance to exceed the fundamental Landauer's ballistic limit $G_{\rm ball}$. The effect is particularly striking for the flow through a viscous point contact, a constriction exhibiting the quantum-mechanical ballistic transport at $T=0$ but governed by electron hydrodynamics at elevated temperatures. We develop a theory of the ballistic-to-viscous crossover using an approach based on quasi-hydrodyn…
The mechanism of thermal conductivity in amorphous polymers, especially polymer fibers, is unclear in comparison with that in inorganic materials. Here, we report the observation of across over of heat conduction behavior from three dimensions (3D) to quasi-one dimension (1D) in Polyimide(PI) nanofibers at a given temperature. A theoretical model based on the random walk theory has been proposed to quantitatively describe the interplay between the inter-chain hopping and the intra-chain hopping in nanofibers. This model explains well the diameter dependence of thermal conductivity and also spe…
We perform nonequilibrium simulations of heat conduction in a three dimensional anharmonic lattice. By studying slabs of length N and width W, we examine the cross-over from one-dimensional to three dimensional behavior of the thermal conductivity. We find that for large N, the cross-over takes place at a small value of the aspect ratio W/N. From our numerical data we conclude that the three dimensional system has a finite non-diverging thermal conductivity and thus provide the first verification of Fourier's law in a system without pinning.
We report finite-volume simulations of the phonon Boltzmann transport equation (BTE) for heat conduction across the heterogeneous interfaces in SiGe superlattices. The diffuse mismatch model incorporating phonon dispersion and polarization is implemented over a wide range of Knudsen numbers. The results indicate that the thermal conductivity of a Si/Ge superlattice is much lower than that of the constitutive bulk materials for superlattice periods in the submicron regime. We report results for effective thermal conductivity of various material volume fractions and superlattice periods. Details…
Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical response, thermal conductivity and electronic/optical properties of single-layer NPG using the density functional theory and molecular dynamics simulations. Along the armchair direction, NPG was found to exhibit higher tensile strength and thermal conductivity by factors of 1.6 and 2.3, respectively, in comparison with the zigzag direction. Despite of showing …
Surface phonon-polaritons can carry energy on the surface of dielectric films and thus are expected to contribute to heat conduction. However, the contribution of surface phonon-polaritons (SPhPs) to thermal transport has not been experimentally demonstrated yet. In this work, we experimentally measure the effective in-plane thermal conductivity of amorphous silicon nitride membrane and show that it can indeed be increased by SPhPs significantly when the membrane thickness scales down. In particular, by heating up a thin membrane (<100 nm) from 300 to 800 K, the thermal conductivity increases …
We present a first-principles study of the cross-plane thermal conductivity $κ_{\perp}$ in a wide variety of semiconductor thin films. We introduce a simple suppression model that matches variance-reduced Monte Carlo simulations with ab-initio phonon dispersions and scattering rates within $\leq 5\%$ even for anisotropic compounds. This, in turn, enables accurate $κ_{\perp}$ reconstruction from tabulated cumulative conductivity curves $κ_Σ(Λ_{\perp})$. We furthermore reveal, and explain, a distinct quasiballistic regime characterised by a fractional thickness dependence $κ_{\perp} \sim L^{2-α}…
Magnetic field induced drastically augmented thermal conductivity of magneto nanocolloids involving magnetic oxide nanoparticles, viz. Fe2O3, Fe3O4, Nickel oxide (NiO), Cobalt oxide (Co3O4), dispersed in different base fluids (heat transfer oil, kerosene, and ethylene glycol) have been reported. Experiments reveal the augmented thermal transport under the external applied magnetic field, with kerosene based MNCs showing at relatively low magnetic field intensities as compared to the heat transfer oil and EG based MNCs. A maximum thermal conductivity enhancement of 114 % is attained at 7.0 vol.…
Materials that possess low density, low thermal conductivity, and high stiffness are desirable for engineering applications, but most materials cannot realize these properties simultaneously due to the coupling between them. Nanotrusses, which consist of hollow nanoscale beams architected into a periodic truss structure, can potentially break these couplings due to their lattice architecture and nanoscale features. In this work, we study heat conduction in the exact nanotruss geometry by solving the frequency-dependent Boltzmann transport equation using a variance-reduced Monte Carlo algorithm…
In the previously described model of interpreting the numerous results in the switching states of the conduction in the films of PVC composites [1,2] was noted the need to involve hopping mechanism and percolation theory to explain the phenomenon of giant jumps conductivity, just as was done for the interpretation of such jumps for disordered semiconductor films. It was also shown that to explain the totality of spontaneous and stimulated transitions between states of the conduction in PVC composites requires the existence of an internal process that is able to produce a fixed observable curre…
Thermal transport is an important energy transfer process in nature. Phonon is the major energy carrier for heat in semiconductor and dielectric materials. In analogy to Ohm's law for electrical conductivity, Fourier's law is a fundamental rule of heat transfer in solids. It states that the thermal conductivity is independent of sample scale and geometry. Although Fourier's law has received great success in describing macroscopic thermal transport in the past two hundreds years, its validity in low dimensional systems is still an open question. Here we give a brief review of the recent develop…
Geometry incommensurability between weakly coupled shells in multi-walled carbon nanotubes is shown to be the origin of unconventional electronic conduction mechanism, power-law scaling of the conductance, and remarkable magnetotransport and low temperature dependent conductivity when the dephasing mechanism is dominated by weak electron-electron coupling.
We investigate the heat conduction in a quasi 1-D gas model with various degree of chaos. Our calculations indicate that the heat conductivity $κ$ is independent of system size when the chaos of the channel is strong enough. The different diffusion behaviors for the cases of chaotic and non-chaotic channels are also studied. The numerical results of divergent exponent $α$ of heat conduction and diffusion exponent $β$ are in consistent with the formula $α=2-2/β$. We explore the temperature profiles numerically and analytically, which show that the temperature jump is primarily attributed to sup…
The minimization of electronics makes heat dissipation of related devices an increasing challenge. When the size of materials is smaller than the phonon mean free paths, phonons transport without internal scatterings and laws of diffusive thermal conduction fail, resulting in significant reduction in the effective thermal conductivity. This work reports, for the first time, the temperature dependent thermal conductivity of doped epitaxial 6H-SiC and monocrystalline porous 6H-SiC below room temperature probed by time-domain thermoreflectance. Strong quasi-ballistic thermal transport was observe…
We investigated theoretically the phonon thermal conductivity of single layer graphene. The phonon dispersion for all polarizations and crystallographic directions in graphene lattice was obtained using the valence-force field method. The three-phonon Umklapp processes were treated exactly using an accurate phonon dispersion and Brillouin zone, and accouting for all phonon relaxation channels allowed by the momentum and energy conservation laws. The uniqueness of graphene was reflected in the two-dimensional phonon density of states and restrictions on the phonon Umklapp scattering phase-space…
We have investigated thermal conductivity of graphene laminate films deposited on polyethylene terephthalate substrates. Two types of graphene laminate were studied - as deposited and compressed - in order to determine the physical parameters affecting the heat conduction the most. The measurements were performed using the optothermal Raman technique and a set of suspended samples with the graphene laminate thickness from 9 to 44 micrometers. The thermal conductivity of graphene laminate was found to be in the range from 40 W/mK to 90 W/mK at room temperature. It was found unexpectedly that th…
Heat conduction of a real quasi-one dimensional material, the finite length carbon nanowire (CNW), inserted into the single-walled carbon nanotube (SWNT) has been studied by the molecular dynamical (MD) method, in which both of the longitudinal as well as transverse motions of the chain atoms in the SWNT have been permitted. It is found that the thermal conductivity $κ$ of the carbon nanowire is very high at room temperature, and diverges more likely with the chain length logarithmically.
Thermal transport at short length and time scales inherently constitutes a nonlocal relation between heat flux and temperature gradient, but this is rarely addressed explicitly. Here, we present a formalism that enables detailed characterisation of the delocalisation effects in nondiffusive heat flow regimes. A convolution kernel $κ^{\ast}$, which we term the nonlocal thermal conductivity, fully embodies the spatiotemporal memory of the heat flux with respect to the temperature gradient. Under the relaxation time approximation, the Boltzmann transport equation formally obeys the postulated con…
It is well known that conductivity of disordered metals is suppressed in the limit of low frequencies and temperatures by quantum corrections. Although predicted by theory to exist up to much higher energies, such corrections have so far been experimentally proven only for $\lesssim$80 meV. Here, by a combination of transport and optical studies, we demonstrate that the quantum corrections are present in strongly disordered conductor MoC up to at least $\sim$4 eV, thereby extending the experimental window where such corrections were found by a factor of 50. The knowledge of both, the real and …
