Related papers: Efficient calculation of carrier scattering rates …
The mean-free-paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles-based understanding of the spectral distribution of…
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
Using the semi-classical Boltzmann theory, we calculate the conductivity as function of the carrier density. As usually, we include the scattering from charged impurities, but conclude that the estimated impurity density is too low in order…
We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…
Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitative analysis of inelastic scattering in terms of phonon…
The transport properties of the perovskites KTaO$_3$ are calculated using first-principles methods. Our study is based on Boltzmann transport theory and the relaxation time approximation, where the scattering rate is calculated using an…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
Two-dimensional (2D) semiconductors have demonstrated great potential for next-generation electronics and optoelectronics. An important property for these applications is the phonon-limited charge carrier mobility. The common approach to…
The transparent conducting oxide SnO2 is a wide bandgap semiconductor that is easily n-type doped and widely used in various electronic and optoelectronic applications. Experimental reports of the electron mobility of this material vary…
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…
The investigation of the electronic properties of semiconductors is inherently challenging due to the ensemble averaging of fundamentals to transport measurements (i.e., resistivity, Hall, and Seebeck coefficient measurements). Here, we…
The parameter-free computation of charge transport properties of semiconductors is now routine owing to advances in the ab-initio description of the electron-phonon interaction. Many studies focus on the low-field regime in which the…
We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…
The current carried by a material subject to an electric field is microscopically inhomogeneous and can be modelled using scattering theory, in which electrons undergo collisions with the microscopic objects they encounter. We herein…
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…
Semiconductor devices favor high carrier mobility for reduced Joule heating and high thermal conductivity for rapid heat dissipation. The ability to accurately characterize the motion of charge carriers and heat carriers is necessary to…
In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and…
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only…