Related papers: Phonon modal analysis of thermal transport in ThO2…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…
Understanding heat conduction in defective silicon is crucial for electronics and thermoelectrics. Conventional understanding relies on phonon gas picture, treating defects as scattering centers that reduce phonon lifetimes without altering…
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…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
We study phonon transport in junctions of two harmonic reservoirs coupled together by a spring. The exact steady-state heat currents and thermal conductance are calculated using nonequilibrium Green's functions. We find that the heat…
Charge and thermal conductivities are the most important parameters of carbon nanomaterials as candidates for future electronics. In this paper we address the effects of Anderson type disorder in long semiconductor carbon nanotubes (CNTs)…
In this work using non-equilibrium molecular dynamics simulation we implement a series of simulation under positive and negative temperature gradient in order to investigate the thermal rectification in the graphene C3B junction GCB. The…
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…
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…
Separating electron and phonon thermal conductivity components is imperative for understanding the principle thermal transport mechanisms in metals and highly desirable in many applications. In this work, we predict the mode-dependent…
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…
Phonon polaritons have attracted increasing interest as a means to offset the reduction in phonon thermal conductivity in nanostructures caused by enhanced boundary scattering. However, the interpretation of the limited experimental data on…
Dopants play an important role in improving electrical and thermal transport. In the traditional perspective, a dopant suppresses lattice thermal conductivity kL by adding point defect (PD) scattering term to the phonon relaxation time,…
The Anderson localization of thermal phonons has been shown only in few nano-structures with strong random disorder by the exponential decay of transmission to zero and a thermal conductivity maximum when increasing system length. In this…
In this letter we derive a new method for direct calculation of the modal contributions to thermal conductivity, which is termed Green-Kubo modal analysis (GKMA). The GKMA method combines the lattice dynamics formalism with the Green-Kubo…
We investigate the effect of vibrational degrees of freedom on the linear thermoelectric transport through a single-level quantum dot described by the spinless Anderson-Holstein impurity model. To study the effects of strong electron-phonon…
The effects of size, strain, and vacancies on thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simulations. It is found that the thermal conductivity has a…
In this work, the thermal transport properties of thorium dioxide (ThO$_2$, thoria) with low levels of substitutional uranium (U) doping are explored. We observe strong indications of resonant phonon scattering, an interaction between…
We present a comparative investigation of the influence of crystallinity and film thickness on the acoustic and thermal properties of 2D layered PtSe2 thin films of varying thickness (0.6-24 nm) by combining a set of experimental…