Related papers: Ab initio Electron Mobility and Polar Phonon Scatt…
We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fr\"ohlich model, we show that the out-of-plane dipoles also contribute to the long-wavelength…
Understanding of the energy exchange between electrons and phonons in metals is important for micro- and nano-manufacturing and system design. The electron-phonon (e-ph) coupling constant is to describe such exchange strength, yet its…
The electron transport properties of atomically thin semiconductors such as MoS2 have attracted significant recent scrutiny and controversy. In this work, the scattering mechanisms responsible for limiting the mobility of single layer…
Anomalous transport of topological semimetals has generated significant interest for applications in optoelectronics, nanoscale devices, and interconnects. Understanding the origin of novel transport is crucial to engineering the desired…
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…
Electron relaxation, induced by acoustic phonons, is studied for coupled quantum rings in the presence of external fields, both electric and magnetic. We address the problem of a single electron in vertically coupled GaAs quantum rings.…
We investigate the low-field phonon-limited mobility in armchair graphene nanoribbons (GNRs) using full-band electron and phonon dispersion relations. We show that lateral confinement suppresses the intrinsic mobility of GNRs to values…
The description of nonequilibrium states of solids in a simplified manner is a challenge in the field of ultrafast dynamics. Here, the phonon thermalization in solids through the three-phonon scatterings is investigated by solving the…
The transport relaxation rate 1/tau of a two-dimensional electron gas due to scattering by thermally excited surface acoustic phonons is calculated. The temperature dependence of 1/tau is found to be linear in T for high temperatures, but…
First-principles calculations enable accurate predictions of electronic interactions and dynamics. However, computing the electron spin dynamics remains challenging. The spin-orbit interaction causes various dynamical phenomena that couple…
The performance of silicon nano-devices at cryogenic temperatures is critical for quantum qubit control circuits and space applications. Using multi-valley Monte Carlo simulations, we investigate electron transport in Si~(110) systems. At…
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…
We demonstrate the key role of phonon occupation in limiting the high-field ballistic transport in metallic carbon nanotubes. In particular, we provide a simple analytic formula for the electron transport scattering length, that we validate…
Dynamical simulations of polaron transport in conjugated polymers in the presence of an external time-dependent electric field have been performed within a combined extended Hubbard model (EHM) and Su-Schrieffer-Heeger (SSH) model. Nearly…
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…
To investigate the initial process of Joule heating in semiconductors microscopically and quantitatively, we developed a theoretical framework for the ab initio evaluation of the carrier energy relaxation in semiconductors under a high…
First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validity of the quasi-particle picture for electrons and phonons,…
A fundamental obstacle toward the realization of GaN p-channel transistors is its low hole mobility. Here we investigate the intrinsic phonon-limited mobility of electrons and holes in wurtzite GaN using the ab initio Boltzmann transport…
We developed a theory of charge transport in a system of non-interacting polarons. The theory was conducted to a compact relation through a nonperturbative method based on electron-phonon Hamiltonian. The derived final result represents…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…