相关论文: Vacancy localization effects on MX2 transition met…

We report ab initio calculations of the dielectric function of six mono- and bilayer molybdenum dichalcogenides based in a Bethe Salpether equation+G$_0$W$_0$ ansatz, focussing on the excitonic transitions dominating the absorption spectrum…

We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…

We report a computational first-principles study of positron trapping at vacancy defects in metals and semiconductors. The main emphasis is on the energetics of the trapping process including the interplay between the positron state and the…

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…

Two-dimensional (2D) van der Waals semiconductors represent the thinnest, air stable semiconducting materials known. Their unique optical, electronic and mechanical properties hold great potential for harnessing them as key components in…

Vacancies in materials structure -- lowering its atomic density -- take the system closer to the atomic limit, to which all systems are topologically trivial. Here we show a mechanism of mediated interaction between vacancies inducing a…

Monolayers of transition metal dichalcogenides are promising materials for valleytronic applications, since they possess two individually addressable excitonic transitions at the non-equivalent $K$ and $K'$ points with different spins,…

While the formal valence and charge state concepts have been tremendously important in materials physics and chemistry, their very loose connection to actual charge leads to uncertainties in modeling behavior and interpreting data. We point…

Recent results on the optical properties of mono- and few-layers of semiconducting transition metal dichalcogenides are reviewed. Experimental observations are presented and discussed in the frame of existing models, highlighting the limits…

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 performance limits of monolayer transition metal dichalcogenide transistors are examined with a ballistic MOSFET model. Using ab-initio theory, we calculate the band structures of two-dimensional (2D) transition metal dichalco-genide…

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…

Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…

Two-dimensional transition metal dichalcogenides (TMDCs) have recently become attractive semiconductor materials for several optoelectronic applications, such as photodetection, light harvesting, phototransistors, light-emitting diodes, and…

MXenes are an emerging class of 2D materials of interest in applications ranging from energy storage to electromagnetic shielding. MXenes are synthesized by selective etching of layered bulk MAX phases into sheets of 2D MXenes. Their…

Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…

We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to search for the most stable structures of these potentially…

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…

Semiconducting transition metal dichalcogenides (STMDC) are two-dimensional (2D) crystals characterized by electron volt size band gaps, spin-orbit coupling (SOC), and d-orbital character of its valence and conduction bands. We show that…

Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…