Related papers: Scalable first-principles-informed quantum transpo…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
The scattering of carriers by charged dislocations in semiconductors is studied within the framework of the linearized Boltzmann transport theory with an emphasis on examining consequences of the extreme anisotropy of the scattering…
Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body thickness, sizable and tunable bandgap, and decent theoretical…
Recently, transition metal dichalcogenides (TMDCs) semiconductors have been utilized for investigating quantum phenomena because of their unique band structures and novel electronic properties. In a quantum dot (QD), electrons are confined…
We develop a generalized theory for the scattering process produced by interface roughness on charge carriers and which is suitable for any semiconductor heterostructure. By exploiting our experimental insights into the three-dimensional…
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 continue our study of scattering theory and dispersive properties for one-dimensional charge transfer models, namely linear Schr\"odinger equations with multiple moving potentials. By the discovery of a refined structure of the…
We consider the scattering matrix approach to quantum electron transport in meso- and nano-conductors. This approach is an alternative to the more conventional kinetic equation and Green's function approaches, and often is more efficient…
First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validity of the quasi-particle picture for electrons and phonons,…
The large scale various shapes and orientation defects influence into carrier scattering was theoretically analyzed using Monte Carlo method and compared to the experimental measurements. It was shown how the large scale defects screen…
Chalcogenide materials have received great attention in the last decade owing to their application in new memory systems. Recently, phase-change memories have, in fact, reached the early stages of production. In spite of the industrial…
This work investigates the quantum transport in a narrow constriction acted upon by a finite-range transversely polarized time-dependent electric field. A generalized scattering-matrix method is developed that has incorporated a…
We present systematic ab initio calculations of the charge carrier correlations between adjacent layers of two-dimensional materials in the presence of both charged impurity and strain disorder potentials using the examples of monolayer and…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
A clear understanding and proper control of interfacial thermal transport is important in nanoscale device. In this review, we first discuss the theoretical methods to handle the interfacial thermal transport problem, such as the…
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…
Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…
In this review, we discuss the impact of interfaces and heterojuctions on the electronic and thermoelectric transport properties of materials. We review recent progress in understanding electronic transport in two-dimensional (2D) materials…
Quantum transport and spintronics regimes are studied in p- and n-doped atomic layers of hexagonal transition metal dichalcogenides (TMDCs), subject to the interplay between the valley structure and spin-orbit coupling. We find how spin…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…