Related papers: 1D metallic states at 2D transition metal dichalco…
One-dimensional grain boundaries of two-dimensional semiconducting {\MX} (M= Mo,W; X=S,Se) transition metal di-chalcogenides are typically metallic at room temperature. The metallicity has its origin in the lattice polarization, which for…
Localized electronic states formed inside the band gap of a semiconductor due to crystal defects can be detrimental to the material's optoelectronic properties. Semiconductors with lower tendency to form defect induced deep gap states are…
The recent experimental observation of a metal-insulator transition in two dimensions prompts a re-examination of the theory of disordered interacting systems. We argue that the existing theory permits the existence of a metallic phase and…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
Next-generation electronics calls for new materials beyond silicon for increased functionality, performance, and scaling in integrated circuits. Carbon nanotubes and semiconductor nanowires are at the forefront of these materials, but have…
Out-of-plane and in-plane electric polarization, which rarely coexist in a two-dimensional (2D) ferroelectric material, offer different advantages in ferroelectricity-based devices. Here, we report the coexistence of in-plane and…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
The discovery of monolayer graphene has initiated two fertile fields in modern condensed matter physics, Dirac semimetals and atomically-thin layered materials. When these trends meet again in transition metal compounds, which possess spin…
We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…
The investigation of 2D van der Waals (vdW) materials is a vibrant, fast moving and still growing interdisciplinary area of research. 2D vdW materials are truly 2D crystals with strong covalent in-plane bonds and weak van der Waals…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…
Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
Lateral-hetero structures of atomic layered materials alter the electronic properties of pristine crystals and provide a possibility to produce useful monolayer materials. We reveal that metal-semiconductor-metal lateral-hetero junctions of…
In the absence of magnetic field or spin-orbit coupling the one-parameter scaling theory predicts localization of all states in two-dimensional (2D) disordered systems, for any amount of disorder. However, a 2D metallic phase has been…
Polar metals characterized by the simultaneous coexistence of ferroelectric distortions and metallicity have attracted tremendous attention. Developing such materials at low dimensions remains challenging since both conducting electrons and…
Semiconductor heterostructures form the cornerstone of many electronic and optoelectronic devices and are traditionally fabricated using epitaxial growth techniques. More recently, heterostructures have also been obtained by vertical…