Related papers: Beyond-quasiparticle transport with vertex correct…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…
The breakdown of the quasiparticle approximation (QPA) for phonons in strongly anharmonic materials necessitates advanced first-principles frameworks for accurate lattice dynamics and thermal transport predictions. We develop a…
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 semi-implicit Lax-Wendroff kinetic scheme is developed for hydrodynamic phonon transport in solid materials based on the Boltzmann transport equation under the double relaxation time approximation, in which both the normal and resistive…
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…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
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 occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
In materials with strong electron-phonon ($e$-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron…
The thermal conductance by phonons of a quasi-one-dimensional solid with isotope or defect scattering is studied using the Landauer formalism for thermal transport. The conductance shows a crossover from localized to Ohmic behavior, just as…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consistency with experimental electron mobility data for bulk…
A wide range of unconventional transport phenomena have recently been observed in single-crystal delafossite metals. Here, we present a theoretical framework to elucidate electron transport using a combination of first-principles…
We perform a first-principles investigation of electron-phonon interactions in silicon and germanium, uncovering distinct non-polaronic spectral and transport fingerprints in these archetypal covalent semiconductors. Using many-body…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
The principal paradigm for determining the thermoelectric properties of materials is based on the Boltzmann transport equations (BTEs) or Landauer equivalent. These equations depend on the electron and phonon density of states (e-DOS and…