Related papers: ab initio Electronic Transport Model with Explicit…
We present a general coupled electron-phonon Boltzmann transport equations (BTEs) scheme designed to capture the mutual drag of the two interacting systems. By combining density functional theory based first principles calculations of…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
Carrier mobility in bulk semiconductors is typically governed by electron-phonon (e-ph) scattering. In nanostructures, spatial confinement can lead to significant surface scattering, lowering mobility and breaking the spatial homogeneity…
In this paper the Boltzmann equation describing the carrier transport in a semiconductor is considered. A modified Chapman-Enskog method is used, in order to find approximate solutions in the weakly non-homogeneous case. These solutions…
We show that by integrating out the electric field and incorporating proper boundary conditions, a semiclassical Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General…
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…
This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including…
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…
Electrical transport in semiconductor superlattices is studied within a fully self-consistent quantum transport model based on nonequilibrium Green functions, including phonon and impurity scattering. We compute both the drift…
Bi$_2$O$_2$Se is an emerging high-performance layered semiconductor with excellent stability. While experimental studies have explored carrier transport across various doping levels for both $n$-type and $p$-type conduction, a comprehensive…
We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and…
We study heat transport in semiconductor nanostructures by solving the Boltzmann Transport Equation (BTE) by means of the Discrete Ordinate Method (DOM). Relaxation time and phase and group velocitiy spectral dependencies are taken into…
The paper considers a coupled system of linear Boltzmann transport equations (BTE), and its Continuous Slowing Down Approximation (CSDA). This system can be used to model the relevant transport of particles used e.g. in dose calculation in…
Electric, thermal and thermoelectric transport in correlated electron systems probe different aspects of the many-body dynamics, and thus provide complementary information. These are well studied in the low- and high-temperature limits,…
Developing simplified, but accurate, theoretical approaches to treat heat transport on all length and time scales is needed to further enable scientific insight and technology innovation. Using a simplified form of the Boltzmann transport…
We perform first-principles electron-phonon interaction (EPI) calculations based on many-body perturbation theory to study the temperature-dependent band-gap and charge-carrier transport properties for Mg$_{2}$Si and Ca$_{2}$Si using the…
Linking the fundamental physics of band structure and scattering theory with macroscopic features such as measurable bulk thermoelectric transport properties is indispensable to a thorough understanding of transport phenomena and ensures…
We devise a methodology for charge, heat, and entropy transport driven by carriers with finite lifetimes. Combining numerical simulations with analytical expressions for low temperatures, we establish a comprehensive and thermodynamically…