Related papers: SeeBand: A highly efficient, interactive tool for …
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
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…
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…
We study the thermoelectric effect of two-dimensional metals on a square lattice within semiclassical Boltzmann transport theory with particular focus on electron-electron scattering. We compute the electrical conductivity and the Seebeck…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Thermoelectric semiconducting materials are often evaluated by their figure-of-merit, zT. However, by using zT as the metric for showing improvements, it is not immediately clear whether the improvement is from an enhancement of the…
In this work, we investigate the relationship between the Seebeck coefficient $(S)$, and the differential entropy per particle (DEP, $s$), as a tool for characterizing charge carriers in two-dimensional systems. Using armchair silicene…
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…
Energy band theory is a foundational framework in condensed matter physics. In this work, we employ a deep learning method, BNAS, to find a direct correlation between electronic band structure and superconducting transition temperature. Our…
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 analyze the cross-plane miniband transport in n-doped [001] silicon (Si)/germanium (Ge) superlattices using an effective mass approximation (EMA) approach that correctly accounts for the indirect nature of the Si and Ge band gaps.…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
The Seebeck effect describes the generation of an electric potential in a conducting solid exposed to a temperature gradient. Besides fundamental relevance in solid state physics, it serves as a key quantity to determine the performance of…
The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electron-like and hole-like carriers. However, it rarely…
The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…
We explore the electronic entropy per particle $s$ and Seebeck coefficient $\mathcal{S}$ in zigzag graphene ribbons. Pristine and edge-doped ribbons are considered using tight-binding models to inspect the role of edge states in the…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…