Related papers: Phonon Transport in Single-Layer Transition Metal …
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…
Thermal transport property of homogeneous twisted molybdenum disulfide (MoS$_2$) is investigated using non-equilibrium molecular dynamics simulations with the state-of-art force fields. The simulation results demonstrate that the…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and…
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…
The thermal conductivity of suspended few-layer hexagonal boron nitride (h-BN) was measured using a micro-bridge device with built-in resistance thermometers. Based on the measured thermal resistance values of 11-12 atomic layer h-BN…
Carbon atomic chain, linear benzene polymers, and carbon nanothreads are all one-dimensional (1D) ultrathin carbon structures. They possess excellent electronic and mechanical properties; however, their thermal transport properties have…
MCBTE solves the linearized Boltzmann transport equation for phonons in three dimensions using a variance-reduced Monte Carlo solution approach. The algorithm is suited for both transient and steady-state analysis of thermal transport in…
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…
The two-dimensional M$_2$Z$_4$ materials are proposed as suitable replacements for silicon channels in field-effect transistors (FETs). In the present work, the ThSi$_2$N$_4$ monolayer from the family, with the very appropriate electron…
In this paper, we elaborately investigate the phonon transport, thermal expansion and thermomechanics of monolayer Td-WTe2 by using first-principles.
Electronic and phononic thermal conductivity are involved in the thermal conduction for metals and Wiedemann-Franz law is usually employed to predict them separately. However, Wiedemann-Franz law is shown to be invalid at intermediate…
How ordered phases melt in low-dimensional quantum materials remain difficult to resolve because the relevant fluctuations are dynamic and charge neutral. In this work, we show that thermal transport provides a sensitive probe of these…
Through advanced quantum mechanical simulations combining electron and phonon transport from first-principles self-heating effects are investigated in n-type transistors with a single-layer MoS2, WS2, and black phosphorus as channel…
Thermal transport in nanoscale interconnects is dominated by intricate electron-phonon interactions and microstructural influences. As copper faces limitations at the nanoscale, tungsten and ruthenium have emerged as promising alternatives…
Lattice thermal conductivities of two SiO$_2$ polymorphs, i.e., $\alpha$-quartz (low) and $\alpha$-cristobalite (low), were studied using first-principles anharmonic phonon calculation and linearized phonon Boltzmann transport equation.…
Low thermal conductance of metal contacts is one of the main challenges in thermal management of nanoscale devices of graphene and other 2D materials. Previous attempts to search for metal contacts with high thermal conductance yielded…
In this Letter, we present investigations of thermal transport in (LaMnO$_3$)$_n$/(SrMnO$_3$)$_n$ superlattices (SLs) with SL periods $\Lambda=2n$ between $2$ and $12$ unit cells. The analysis of the experimental data clearly reveals a…
Modifying phonon thermal conductivity in nanomaterials is important not only for fundamental research but also for practical applications. However, the experiments on tailoring the thermal conductivity in nanoscale, especially in…