Related papers: Phonon transport in $\mathrm{Na_2He}$ at high pres…
A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…
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…
Thermal transport in the Si/SiO$_2$ multishell nanotubes is investigated theoretically. The phonon energy spectra are obtained using the atomistic Lattice Dynamics approach. Thermal conductivity is calculated using the Boltzmann transport…
Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based…
The intrinsic lattice thermal conductivity of MoS$_2$ is an important aspect in the design of MoS$_2$-based nanoelectronic devices. We investigate the lattice dynamics properties of MoS$_2$ by first principles calculations. The intrinsic…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of…
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…
High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…
The thermal conductivity of polycrystalline samples of (Na,Ca)Co_2O_4 is found to be unusually low, 20 mW/cmK at 280 K. On the assumption of the Wiedemann-Franz law, the lattice thermal conductivity is estimated to be 18 mW/cmK at 280 K,…
We present a calculation of the lattice thermal conductivity of Si-Ge nanowires (NWs), based on solving the Boltzmann transport equation by the Monte Carlo method of sampling the phonon mean free paths. We augment the previous work with the…
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…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
Nanostructured materials exhibit low thermal conductivity because of the additional scattering due to phonon-boundary interactions. As these interactions are highly sensitive to the mean free path (MFP) of a given phonon mode, MFP…
Topological semimetals are currently attracting increasing interest due to their potential applications in topological qubits and low-power electronics, which are closely related to their thermal transport properties. In this work, by…
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called…
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.…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
The microscopic physics behind the lattice thermal conductivity of NiTiSn is investigated using first-principles-based anharmonic lattice dynamics. The calcu lated lattice thermal conductivity of bulk materials (5.3 W/m.K) is in good…