Related papers: Towards intrinsic phonon transport in single-layer…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
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…
The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and iterative solution of the linearized Boltzmann transport equation(BTE) for phonons. Within the…
For high efficiency thermoelectric power conversion not only improvement of materials properties but also prediction and synthesis of new thermoelectric materials is needed. Here we have carried out a systematic investigation on…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
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…
Fine-tuning the functional properties of nanomaterials is crucial for technological applications. Superlattices, characterized by periodic repetitions of two or more materials in different dimensions, have emerged as a promising area of…
The lattice thermal conductivity ($\kappa$) of newly synthesized two-dimensional (2D) MoSi$_2$N$_4$ family and its associated abnormality is anatomized by $ab$ $initio$ phonon Boltzmann transport calculations. $\kappa$ of MoSi$_2$N$_4$ and…
Silicon carbide (SiC) is a wide band gap semiconductor with a variety of industrial applications. Among its many useful properties is its high thermal conductivity, which makes it advantageous for thermal management applications. In this…
The thermal transport properties of single-wall carbon nanotubes (SWCNTs) are re-investigated using the iterative solution of the Boltzmann transport equation by including four-phonon scattering. Using only three-phonon scattering, the…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
We study a theoretical model for the magnetothermal conductivity of a spin-1/2 ladder with low exchange coupling ($J\ll\Theta_D$) subject to a strong magnetic field $B$. Our theory for the thermal transport accounts for the contribution of…
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 study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…
Two-Dimensional (2D) transition metal dichalcogenides (TMDs) have been the subject of extensive attention thanks to their unique properties and atomically thin structure. Because of its unprecedented room-temperature magnetic properties,…
The significantly weak interlayer coupling strength and puckered structure provide the novel layer-tolerant and anisotropic features in two-dimensional (2D) ReS2. These unique features offer an opportunity to modulate the optoelectronic,…
The effect of electron-phonon scattering processes over the thermoelectric properties of extrinsic graphene was studied. Electrical and thermal resistivity, as well as the thermopower, were calculated within the Bloch theory approximations.…
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…
Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have…
This paper presents a semiclassical model for the anisotropic thermal transport in III-V semiconductor superlattices (SLs). An effective interface rms roughness is the only adjustable parameter. Thermal transport inside a layer is described…