Related papers: Constrained-search density functional study of qua…
Applications of quantum science to computing, cryptography and imaging are on their way to becoming key next generation technologies. Owing to the high-speed transmission and exceptional noise properties of photons, quantum photonic…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…
In this work we compare two fundamentally different approaches to the electronic transport in deformed graphene: a) the condensed matter approach in which current flow paths are obtained by applying the non-equilibrium Green's function…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
The existence of more than one steady-state in a many-body quantum system driven out-of-equilibrium has been a matter of debate, both in the context of simple impurity models and in the case of inelastic tunneling channels. In this Letter,…
The composition of Van-der-Waals heterostructures is conclusively determined using a hybrid evaluation scheme of data acquired by optical microspectroscopy. This scheme deploys a parameter set comprising both change in reflectance and…
Negatively charged boron vacancy ($\mathrm{V_B^-}$) in hexagonal boron nitride (hBN) is the most extensively studied room-temperature quantum spin system in two-dimensional (2D) materials. Nevertheless, the current effective readout of…
We introduce a new quantum transport formalism based on a map of a real 3-dimensional lead-conductor-lead system into an effective 1-dimensional system. The resulting effective 1D theory is an in principle exact formalism to calculate 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…
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs remains limited. Here, density functional theory is used to…
In this work we report efficient out-of-plane spin injection and detection in an all-van der Waals based heterostructure using only exfoliated 2D materials. We demonstrate spin injection by measuring spin-valve and Hanle signals in…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
The ferroelectricity emerging in non-polar graphene/hexagonal boron nitride (hBN) heterostructures has drawn considerable attention because of its fascinating properties and promising high-frequency electrical polarization switching. Yet,…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
We investigate theoretically nonequilibrium quantum transport in a quantum dot attached to a Majorana bound state. Our approach is based on the Keldysh Green's function formalism, which allows us to investigate the electric current…
We have studied electrical transport as a function of carrier density, temperature and bias in multi-terminal devices consisting of hexagonal boron nitride (h-BN) encapsulated titanium trisulfide (TiS$_3$) sheets. Through the encapsulation…
We study the dynamical properties of point-like defects, represented by monoatomic chalcogen vacancies, in WS$_2$-graphene and MoS$_2$-graphene heterobilayers. Employing a multidisciplinary approach based on the combination of ab initio,…
Artificially constructed van der Waals heterostructures (vdWHs) provide an ideal platform for realizing emerging quantum phenomena in condensed matter physics. Two methods for building vdWHs have been developed: stacking two-dimensional…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…