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In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
Heat conduction in graphite has been studied for decades because of its exceptionally large thermal anisotropy. While the bulk thermal conductivities along the in-plane and cross-plane directions are well known, less understood are the…
A Full Band Monte Carlo simulator has been developed to consider phonon transmission across interfaces that are perpendicular to the heat flux. This solver of the Boltzmann transport equation which does not require any assumption on the…
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
In this paper, we examine the application of an ideal phonon-hydrodynamic material as the heat transfer medium between two non-hydrodynamic contacts with a finite temperature difference. We use the integral-equation approach to solve a…
The mean-free path (MFP) accumulation function for the effective thermal conductivity, introduced by Dames and Chen is a compact, universal and highly useful summary of the effect of ballistic thermal transport on the effective thermal…
Porous nanowires (NWs) with tunable thermal conductance are examined as a candidate for thermoelectric (TE) devices with high efficiency (ZT). Thermal conductance of porous Si and Ge NWs is calculated using the complete phonon dispersion…
Vibrations in materials and nanostructures at sufficiently high temperatures result in anharmonic atomic displacements, which leads to new phenomena such as thermal expansion and multiphonon scattering processes, with a profound impact on…
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transport theory. Due to the distinct layered lattice structure,…
Nonlocal thermal transport is generally described by the Peierls-Boltzmann transport equation (PBE). However, solving the PBE for a general space-time dependent problem remains a challenging task due to the high dimensionality of the…
The anisotropic thermal conductivity and the phonon mean free path (mfp) in monoclinic $\beta$-Ga$_2$O$_3$ single crystals and homoepitaxial films of several $\mu$m were determined using the 3$\omega$-method in the temperature range from…
We show that the local temperature dependence of thermalized electron and phonon populations along metallic carbon nanotubes is the main reason behind this non-linear transport characteristics in the high bias regime. Our model that…
Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we…
Black phosphorus (BP) has emerged as a direct-bandgap semiconducting material with great application potentials in electronics, photonics, and energy conversion. Experimental characterization of the anisotropic thermal properties of BP,…
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…
We review the Raman shift method as a non-destructive optical tool to investigate the thermal conductivity and demonstrate the possibility to map this quantity with a micrometer resolution by studying thin film and bulk materials for…
SiC is a robust semiconductor material considered ideal for high-power application due to its material stability and large bulk thermal conductivity defined by the very fast phonons. In this paper, however, we show that both…
Carbon nanotubes (CNTs) are quasi-1D nanostructures that display both high thermal conductivity and intriguing low-dimensional phonon transport phenomena. In comparison to the advances made in the theoretical calculation of the lattice…