Related papers: Probing the Phonon Mean Free Paths in Dislocation …
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
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…
Understanding thermal transport in layered transition metal dichalcogenide (TMD) crystals is crucial for a myriad of applications exploiting these materials. Despite significant efforts, several basic thermal transport properties of TMDs…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…
Knowledge of the mean free path distribution of heat-carrying phonons is key to understanding phonon-mediated thermal transport. We demonstrate that thermal conductivity measurements of thin membranes spanning a wide thickness range can be…
First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…
The impact of dispersion relations, anisotropy, and Brillouin zone structure on intrinsic phonon scattering rates has been assessed within the harmonic approximation-perturbation theory approach for lattice dynamics. Anisotropic nonlinear…
In this paper, a fast synthetic iterative scheme is developed to accelerate convergence for the implicit DOM based on the stationary phonon BTE. The key innovative point of the present scheme is the introduction of the macroscopic synthetic…
Heat conduction in graphite has been studied for decades because of its exceptionally large thermal anisotropy. While the bulk thermal conductivities along the in-plane and cross-plane directions are well known, less understood are the…
We present an \emph{ab-initio} study that identifies the main electron-phonon scattering channels in $n$-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
The electron-phonon coupling in ultrafast heating systems is studied within the framework of Boltzmann transport equation (BTE) with coupled electron and phonon transport. A discrete unified gas kinetic scheme is developed to solve the BTE,…
First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role in thermal/electrical transport properties in devices…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
While the effect of intrinsic defects on the electronic properties of half-Heusler compounds has been extensively discussed in literature, their effect on the lattice vibrations has received much less attention, due to the prohibitive…