Related papers: Optimized phonon band discretization scheme for ef…
In the present work, thermal transport and energy conversation in two thermoelectrically efficient candidates of Janus SnSSe and SnS$_2$ are investigated within the non-equilibrium Monte Carlo simulation of phonon Boltzmann equation. The…
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…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
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…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
In this paper, new implicit methods with reduced memory are developed for solving the time-dependent Boltzmann transport equation (BTE). One-group transport problems in 1D slab geometry are considered. The reduced-memory methods are…
Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal…
Understanding nanoscale hotspot thermal transport is crucial in electronic devices. Contrary to common perception, recent experiments show that closely spaced nanoscale multiple hotspots can enhance heat dissipation. Here, the thermal…
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
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…
The present work is motivated by the development of a fast DG based deterministic solver for the extension of the BTE to a system of transport Boltzmann equations for full electronic multi-band transport with intra-band scattering…
Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…
This paper presents a new technique for developing reduced-order models (ROMs) for nonlinear radiative transfer problems in high-energy density physics. The proper orthogonal decomposition (POD) of photon intensities is applied to obtain…
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…
The thermal properties of anisotropic crystals are of both fundamental and practical interest, but transport phenomena in anisotropic materials such as graphite remain poorly understood because solutions of the Boltzmann equation often…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
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…