Related papers: Phonon modal analysis of thermal transport in ThO2…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
Electric fields commonly exist in semiconductor structures of electronics, bringing to bear on phonon thermal transport. Also, it is a popular method to tune thermal transport in solids. In this work, phonon and thermal transport properties…
We study ballistic interfacial thermal transport across atomic junctions. Exact expressions for phonon transmission coefficients are derived for thermal transport in one-junction and two-junction chains, and verified by numerical…
Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1$\times$1 $\mu$m$^{2}$ ($L\times W$), the lattice thermal…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
We study electrical and thermal conductivities of degenerate electrons emitting and absorbing phonons in a strongly magnetized crystalline neutron star crust. We take into account modification of the phonon spectrum of a Coulomb solid of…
We used molecular dynamics simulations, the Green-Kubo Modal Analysis (GKMA) method and sonification to study the modal contributions to thermal conductivity in individual polythiophene chains. The simulations suggest that it is possible to…
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these…
Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be controlled through molecule-internal effects. The search for…
Traditional theories of interfacial heat transfer by atomic vibrations, also known as phonons, do not explain how vibrational mode interactions contribute to interface conductance. Traditional methods also use the concept of phonons as…
Thermal conductivity, a fundamental parameter characterizing thermal transport in solids, is typically determined by electron and phonon transport. Although other transport properties including electrical conductivity and thermoelectric…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
Thermal conductivity is a fundamental material property that plays a crucial role in understanding the dynamics and evolution of planetary interiors. Despite its importance, the thermal conductivity of seifertite and pyrite-type SiO$_2$…
An efficient order$-N$ real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by electrons, are calculated from first principles. Lattice…
Thermoelectric properties of a two-level molecule attached to the metallic electrodes are analyzed using the equation of motion technique within the Green function formalism. Results show that the electrical conductance is strongly…
First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…