Related papers: Transition from population- to coherence-dominated…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
The Boltzmann transport equation is one of the most relevant framework to study the heat transport at the nanoscale, beyond the diffusive regime and up to the micrometer-scale. In the general case of three-dimensional devices, the particle…
The heat transfer properties of the organic molecular crystal ${\alpha}$-RDX were studied using three phonon-based thermal conductivity models. It was found that the widely used Peierls-Boltzmann model for thermal transport in crystalline…
In this study, we use the transient thermal grating optical technique \textemdash a non-contact, laser-based thermal metrology technique with intrinsically high accuracy \textemdash to investigate room-temperature phonon-mediated thermal…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
Phonon boundary scattering is typically treated using the Fuchs-Sondheimer theory, which assumes that phonons are thermalized to the local temperature at the boundary. However, whether such a thermalization process actually occurs and its…
The relaxation of a spatially sinusoidal temperature perturbation in a dielectric crystal at a temperature comparable to or higher than the Debye temperature is investigated theoretically. We assume that most phonons contributing to the…
The ab initio model for heat propagation is the phonon transport equation, a Boltzmann-like kinetic equation. When two materials are put side by side, the heat that propagates from one material to the other experiences thermal boundary…
While thermal anisotropicity is a desirable materials property for many applications, including transverse thermoelectrics and thermal management in electronic devices, it remains elusive in practical natural compounds. In this work, we…
For low density gases the validity of the Boltzmann transport equation is well established. The central object is the one-particle distribution function, $f$, which in the Boltzmann-Grad limit satisfies the Boltzmann equation. Grad and,…
Heat transfer in layered metal-dielectric structures is considered theoretically based on an analytical solution of the Boltzmann transfer equation for the phonon distribution function. Taking into account the size effect, the problem of…
Electronic transport in narrow gap semiconductors is characterized by spontaneous vertical transitions between carriers in the valence and conduction bands, a phenomenon also known as Zener tunneling. However, this effect is not captured by…
Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
We present a formula for thermal transport in the bulk of Bose systems based on the quantum Boltzmann equation (QBE). First, starting from the quantum kinetic equation and using the Born approximation for impurity scattering, we derive the…
Surface scattering is the key limiting factor to thermal transport in dielectric crystals as the length scales are reduced or when temperature is lowered. To explain this phenomenon, it is commonly assumed that the mean free paths of heat…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
The thermal transport properties of biphenylene network (BPN), a novel sp2 -hybridized two-dimensional allotrope of carbon atoms recently realized in experiments [Fan et al., Science, 372 852-856 (2021)], are studied using the density…
The electrons and phonons in metal films after ultra-short pulse laser heating are in highly non-equilibrium states not only between the electron sub-system and the phonon sub-system but also within the electron sub-system. An…