Related papers: Probing the Phonon Mean Free Paths in Dislocation …
As one simple metamaterial, nanopatterns are often fabricated across a thin film so that the thermal transport can be manipulated. The etched sidewalls for these nanostructures are usually rough due to surface defects introduced during the…
Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how…
Transition Metal Dichalcogenide (TMD) monolayers have most widely studied due to their unique physical properties. Recently, Janus TMD Monolayer MoSSe with sandwiched S-Mo-Se structure has been synthesized by replacing the top S atomic…
Transient grating spectroscopy has emerged as a useful technique to study thermal phonon transport because of its ability to perform thermal measurements over length scales comparable to phonon mean free paths (MFPs). While several prior…
The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theory calculations. To this end, a recent van der Waals density…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
The ability to minimize the thermal conductivity of dielectrics with minimal structural intervention that could affect electrical properties is an important capability for engineering thermoelectric efficiency in low-cost materials such as…
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…
We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and mode-resolved description of thermal transport in…
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…
In this work, the heat vortexes in two-dimensional porous or ribbon structures are investigated based on the phonon Boltzmann transport equation (BTE) under the Callaway model. First, the separate thermal effects of normal (N) scattering…
Hotspot is a ubiquitous phenomenon in microdevices/chips. In homogeneous nanoscale graphene disk with a hotspot, a graded thermal conductivity is observed previously even when the system size is fixed. However, the underlying physical…
The microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were…
We consider contribution to the phonon scattering, in the temperature range of 1K, by the dislocation kinks pinned in the random stress fields in a crystal. The effect of electron-kink scattering on the thermal transport in the normal…
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…
We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…
Graphene and its derivatives including hexagonal BN are notorious for their large negative thermal expansion over a wide range of temperature which is quite unusual. We attempt to analyze this unusual behavior on the basis of character of…
This study presents the first-principles phonon calculations to understand the experimental thermal expansion ($\alpha(T)$) and lattice thermal conductivity ($\kappa_{L}$) of CoSi at high temperature region. Phonon dispersion is computed…
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…
Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…