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We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band…

We have measured electron transport in small bundles of identical conducting Molybdenum Selenide nanowires where the number of weakly interacting one-dimensional chains ranges from 1-300. The linear conductance and current in these…

Using first-principle many-body perturbation theory, we investigate the optical properties of 8- borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the…

Porous graphene (PG) forms a class of graphene-related materials with nanoporous architectures. Their unique atomic arrangements present interconnected networks with high surface area and high pore volume. Some remarkable properties of PG,…

The search for topological semimetals is mainly focused on heavy-element compounds as following the footsteps of previous research on topological insulators, with less attention on light-element materials. However, the negligible spin orbit…

We present an ab-initio study of electron mobility and electron-phonon coupling in chemically modified graphene, considering fluorinated and hydrogenated graphene at different percentage coverage. Hexagonal Boron Carbon Nitrogen (h-BCN) is…

We investigate the electronic transport properties of a folded graphene nanoribbon with monolayer nanoribbon contacts. We consider two possible foldings: either the nanoribbon can be folded onto itself in the shape of a hairpin with the…

A major challenge in the investigation of all 2D materials is the development of synthesis protocols and tools which would enable their large-scale production and effective manipulation. The same holds for borophene, where experiments are…

We have theoretically investigated the intrinsic carrier mobility in semimetals with distorted Dirac cones under both longitudinal and transverse acoustic phonon scattering. An analytic formula for the carrier mobility was obtained. It…

Ion transport through nanopores permeates through many areas of science and technology, from cell behavior to sensing and separation to catalysis and batteries. Two-dimensional materials, such as graphene, molybdenum disulfide (MoS$_2$),…

We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…

The electron transport between two zigzag graphene nanoribbons (ZGNRs) connected by carbon atomic chains has been investigated by the nonequilibrium Green's function method combined with the density functional theory. The symmetry of the…

The present work carries out molecular dynamics simulations to compute the thermal conductivity of the borophene nanoribbon and the borophene nanotube using the Muller-Plathe approach. We investigate the thermal conductivity of the armchair…

The Seebeck coefficient is an important quantity in determining the thermoelectric efficiency of a material. Phosphorene is a two-dimensional material with a puckered structure, which makes its properties anisotropic. In this work, a…

Transport through a one-dimensional wire of interacting electrons connected to semi infinite leads is investigated using a bosonization approach. The dynamic nonlocal conductivity is rigorously expressed in terms of the transmission. For…

Electrical and thermal transport across material interfaces is key for 2D electronics in semiconductor technology, yet their relationship remains largely unknown. We report a theoretical proposal to separate electronic and phononic…

Using the tight-binding approach we study the electronic transport in a $\mathrm{MoS}_2$ zigzag ribbon with a spatially varying potential profile. Considering a ribbon with a smooth potential step in the Fermi energy regime where the…

We study the electronic and transport properties of heterostructures formed by armchair graphene nanoribbons with intersections of finite length. We describe the system by a tight-binding model and calculate the density of states and the…

We address electron transport in honeycomb lattice ribbons with armchair edges attached to two semi-infinite one-dimensional metallic electrodes within the tight-binding framework. Here we present numerically the conductance-energy and…

Transport of the edge-state electrons along zigzag phosphorene nanoribbons in presence of two impurities/vacancies is analytically investigated. Considering the places of the defects, a number of different situations are examined. When both…