Related papers: Density Functional Theory based Study of Chlorine …
We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) such as molybdenum disulfide (MoS2) have been intensively investigated because of their exclusive physical properties for advanced electronics and optoelectronics. In the present…
MoTe2 is a Weyl semimetal, which exhibits unique non-saturating magnetoresistance and strongly reinforced superconductivity under pressure. Here, we demonstrate that a novel mesoscopic superconductivity at ambient pressure arises on the…
Metal contacts to two-dimensional (2D) semiconductors are ubiquitous in modern electronic and optoelectronic devices. Such contacts are, however, often plagued by strong Fermi level pinning (FLP) effect which reduces the tunability of the…
Recent experiments revealed a striking asymmetry in the phase diagram of the high temperature cuprate superconductors. The correlation effect seems strong in the hole-doped systems and weak in the electron-doped systems. On the other hand,…
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…
Strong electron-hole interactions in a semimetal or narrow-gap semiconductor may drive a ground state of condensed excitons. Monolayer WTe2 has been proposed as a host material for such an exciton condensate, but the order parameter - the…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Two-dimensional (2D) semiconductors are promising candidates for scaled transistors because they are immune to mobility degradation at the monolayer limit. However, sub-10 nm scaling of 2D semiconductors, such as MoS2, is limited by the…
We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
There is a growing interest in obtaining high quality monolayer transition metal disulfides (TMDSs) for optoelectronic device applications. Surface chemical treatments using a range of chemicals on monolayer TMDSs have proven effective to…
Hybrid heterostructure based phototransistors are attractive owing to their high gain induced by photogating effect. However, the absence of an in-plane built-in electric field in the single channel layer transistor results in a relatively…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…
Novel quasi two dimensional typically layered semimetals offer a unique opportunity to control the density and even the topology of the electronic matter. In intercalated MoTe2 type II Weyl semimetal the tilt of the dispersion relation…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
Recent experimental investigations have demonstrated that doping a semiconductor is a route to increase the thermal boundary conductance at metal/semiconductor interfaces. In this work, the influence of the electrical properties on heat…
Hall effect and quantum oscillation measurements on high temperature cuprate superconductors show that underdoped compositions have a small Fermi surface pocket whereas when heavily overdoped, the pocket increases dramatically in size. The…