Related papers: Electron-phonon-averaged approximation for first-p…
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…
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…
We propose a hydrodynamic model to study the thermotransport properties of semiconductor electrons. From the semiclassical Boltzmann equation a set of balance equations is built for the relevant fields. The electron density, the electron…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
A semiempirical theory for the excitation and subsequent relaxation of nonthermal electrons is described. The theory, which is applicable to ultrafast-laser excited metals, is based on the Boltzmann transport equation for the carrier…
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…
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…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
In this study a method for calculation of the electron-phonon scattering rate in semiconductor structures with one-dimensional electron gas is developed. The energy uncertainty of electrons is taken into account.
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 electron and phonon temperature distribution function are calculated in semiconductors. We solved the coupled one-dimensional heat-diffussion equations in the linear approximation in which the physical parameters on the sample are…
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…
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…
Prior ultralow thermal conductivity materials are not suitable for thermoelectric applications due to the limited electronic transport in the materials. Here, we present a new class of ultralow thermal conductivity materials with…
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional…
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…
We study the electron and phonon thermalization in simple metals excited by a laser pulse. The thermalization is investigated numerically by solving the Boltzmann transport equation taking into account all the relevant scattering mechanism:…
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…