Related papers: First-Principles Simulation of Electron Mean-Free-…
First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…
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…
At micro- to nano-scales, classical size effects in heat conduction play an important role in suppressing the thermal transport process. Such effects occur when the characteristic lengths become commensurate to the mean free paths (MFPs) of…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…
Thermal conductivity measurements over variable lengths on nanostructures such as nanowires provide important information about the mean free paths (MFPs) of the phonons responsible for heat conduction. However, nearly all of these…
Despite recent progress in the first-principles calculations and measurements of phonon mean-free-paths (MFPs), contribution of low-energy phonons to heat conduction in silicon is still inconclusive, as exemplified by the discrepancies…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
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…
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…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
Owing to their long phonon mean free paths (MFPs) and high thermal conductivity, carbon nanotubes (CNTs) are ideal candidates for, e.g., removing heat from electronic devices. It is unknown, however, how the intrinsic phonon MFPs depend on…
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
In contrast to the in-plane transport electron mean-free path in graphene, the transverse mean-free path has received little attention and is often assumed to follow the 'universal' mean-free path (MFP) curve broadly adopted in surface and…
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…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…
Last few years have witnessed significant enhancement of thermoelectric figure of merit of lead telluride (PbTe) via nanostructuring. Despite the experimental progress, current understanding of the electron transport in PbTe is based on…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…