Related papers: Ab initio Electron Mobility and Polar Phonon Scatt…
The effect of electron-phonon scattering processes over the thermoelectric properties of extrinsic graphene was studied. Electrical and thermal resistivity, as well as the thermopower, were calculated within the Bloch theory approximations.…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
We include the treatment of quadrupolar fields beyond the Fr\"ohlich interaction in the first-principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long-range interactions that have to be taken into account for…
The linear dispersion relation in graphene[1,2] gives rise to a surprising prediction: the resistivity due to isotropic scatterers (e.g. white-noise disorder[3] or phonons[4-8]) is independent of carrier density n. Here we show that…
We calculate the electronic resistivity of a GaAs-based semiconductor quantum wire in the presence of acoustic phonon scattering. We find that the usual Drude-Boltzmann transport theory leads to a low temperature activated behavior instead…
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…
The calculated electron mobility for a graphene nanoribbon as a function of applied electric field has been found to have a large threshold field for entering a nonlinear transport regime. This field depends on the lattice temperature,…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
We describe a method for numerically incorporating electron--electron scattering in quantum wells for small deviations of the distribution function from equilibrium, within the framework of the Boltzmann equation. For a given temperature…
The influence of temperature and transport conditions on the electron spin relaxation in lightly doped n-type GaAs semiconductors is investigated. A Monte Carlo approach is used to simulate electron transport, including the evolution of…
We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron…
Out-of-plane vibrations are considered as the dominant factor limiting the intrinsic carrier mobility of suspended two-dimensional materials at low carrier concentrations. Anharmonic coupling between in-plane and flexural phonon modes is…
We present a technique for an exact solution of the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. This renders unnecessary an uncontrolled approximation that has…
The nonequilibrium total dielectric function lends itself to a simple and general method for calculating the inelastic collision term in the electron Boltzmann equation for scattering from a coupled mode system. Useful applications include…
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…
Understanding the mechanisms of thermal conduction in graphene is a long-lasting research topic, due to its high thermal conductivity. Peierls-Boltzmann transport equation (PBTE) based studies have revealed many unique phonon transport…
BaSnO$_3$ (BSO) is a promising transparent conducting oxide (TCO) with reported room-temperature (RT) Hall mobility exceeding 320 cm$^{2}$V$^{-1}$s$^{-1}$. Among perovskite oxides, it has the highest RT mobility, about 30 times higher than…
Heat transport at nanoscales in semiconductors is investigated with a statistical method. The Boltzmann Transport Equation (BTE) which characterize phonons motion and interaction within the crystal lattice has been simulated with a Monte…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…