Related papers: Constrained-search density functional study of qua…
Vertically stacked two-dimensional (2D) van der Waals (vdW) heterostructures based on graphene electrodes represent a promising architecture for next-generation electronic devices. However, their first-principles characterizations have been…
Two-dimensional (2D) materials such as graphene and hexagonal boron nitride (hBN) provide a versatile platform for quantum electronics. Experiments generally require encapsulating graphene within hBN flakes, forming a protective van der…
Modulation doping, a well-established technique for traditional semiconductor heterostructures, is a promising approach for tailoring carrier concentration in 2D materials devices. In this letter we report on photoinduced modulation doping…
The sharp Dirac cone of the electronic dispersion confers to graphene a remarkable sensitivity to strain. It is usually encoded in scalar and pseudo-vector potentials, induced by the modification of hopping parameters, which have given rise…
The van der Waals heterostructures of two-dimensional (2D) atomic crystals constitute a new paradigm in nanoscience. Hybrid devices of graphene with insulating 2D hexagonal boron nitride (h-BN) have emerged as promising nanoelectronic…
We use a van-der-Waals pickup technique to fabricate different heterostructures containing WSe$_2$(WS$_2$) and graphene. The heterostructures were structured by plasma etching, contacted by one-dimensional edge contacts and a topgate was…
Spin defects in two-dimensional materials hold significant potential for quantum information technologies and sensing applications. The negatively charged boron vacancy (VB-) in hexagonal boron nitride (hBN) has attracted considerable…
Among the van der Waals heterostructures, graphene/h-BN heterostructure is an appropriate candidate for 2D nanoelectronic devices. In this paper, using non-equilibrium molecular dynamics simulation approach, heat transport in bilayer…
We introduce a novel planar tunneling architecture for van der Waals heterostructures based on via contacts, namely metallic contacts embedded into through-holes in hexagonal boron nitride ($h$BN). We use the via-based tunneling method to…
In the framework of density functional theory a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the {\em steady current} as basic variables. We prove that, in a finite…
Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a…
Hexagonal boron nitride (hBN) is drawing increasing attention as an insulator and substrate material to develop next generation graphene-based electronic devices. In this paper, we investigate the quantum transport in heterostructures…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
We study electronic quantum transport in graphene nanoribbon (GNR) networks on mesoscopic length scales. We focus on zigzag GNRs and investigate the conductance properties of statistical networks. To this end we use a…
In the last six years, Indium selenide (InSe) has appeared as a new van der Waals heterostructure platform which has been extensively studied due to its unique electronic and optical properties. Such as transition metal dichalcogenides…
A van der Waals (vdW) charge qubit, electrostatically confined within two-dimensional (2D) vdW materials, is proposed as building block of future quantum computers. Its characteristics are systematically evaluated with respect to its…
We present a comprehensive theoretical investigation of gas sensing in monolayer hexagonal boron nitride (h-BN) based field-effect transistors (FET) using the non-equilibrium Green function formalism and Landauer-B\"{u}ttiker approach.…
Recent developments in the technology of van der Waals heterostructures made from two-dimensional atomic crystals have already led to the observation of new physical phenomena, such as the metal-insulator transition and Coulomb drag, and to…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…