Related papers: ab initio Electronic Transport Model with Explicit…
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…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
Electronic transport in narrow gap semiconductors is characterized by spontaneous vertical transitions between carriers in the valence and conduction bands, a phenomenon also known as Zener tunneling. However, this effect is not captured by…
We investigate the electronic transport coefficients in unconventional superconductors at low temperatures, where charge and heat transport are dominated by electron scattering from random lattice defects. We discuss the features of the…
The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional…
Although the Boltzmann transport equation (BTE) has been exploited to investigate non-diffusive phonon transport for decades, due to the challenges of solving this integro-differential equation, most standard techniques for thermal…
Recent experiments have probed quantum dots through transport measurements in the regime where they are described by a two lead Anderson model. In this paper we develop a new method to analytically compute for the first time the…
These compounds have long been known as promising thermoelectric materials. Recently it was revealed, that they also have unconventional electronic topology. This renewed interest to the investigation of their transport properties. In order…
Suitably superimposed grey-medium solutions of the Boltzmann transport equation (BTE) provide a simple yet accurate description of non-grey quasiballistic heat conduction in transient thermal grating experiments. Recent applications of…
Semiconductor alloys exhibit a strong dependence of effective thermal conductivity on measurement frequency. So far this quasi-ballistic behaviour has only been interpreted phenomenologically, providing limited insight into the underlying…
We study the role of charge density-wave fluctuations on the temperature dependence of Seebeck coefficient in quasi-one dimensional conductors with a Peierls instability. The description of low-dimensional incommensurate charge density-wave…
We aim at quantitatively determining transport parameters like conductivity, mean free path, etc., for simple models of spatially completely disordered quantum systems, comparable to the systems which are sometimes referred to as Lifshitz…
We present an \emph{ab-initio} study that identifies the main electron-phonon scattering channels in $n$-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time…
We solve a Schrodinger equation for inelastic quantum transport that retains full quantum coherence, in contrast to previous rate or Boltzmann equation approaches. The model Hamiltonian is the zero temperature 1d Holstein model for an…
Solutions to the phonon Boltzmann transport equation under the relaxation-time approximation (RTA) are fundamentally limited in that they do not account for the off-diagonal elements of the scattering matrix, which encode intermode energy…
We report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer graphene show Bloch-Gr${\rm \ddot{u}}$neisen behavior in a…
We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate single-layer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted…
The phonon Boltzmann transport equation (BTE) has been widely utilized to study thermal transport in solids. While for a number of materials the exact solution to the BTE has been obtained for a uniform heat flow, problems arising in…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
For charged particle transport the linear Boltzmann transport equation (BTE) turns out to be a partial hyper-singular integro-differential operator. This is due to the fact that the related differential cross-sections…