Related papers: Electromechanics in MoS2 and WS2: nanotubes vs. mo…
Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we present an \textit{ab initio} investigation of MoS$_2$, WS$_2$,…
We report a strain-induced direct-to-indirect band gap transition in mechanically deformed WS2 monolayers (MLs). The necessary amount of strain is attained by proton irradiation of bulk WS2 and the ensuing formation of one-ML-thick,…
Ternary compounds of Transition Metal Dichalcogenides are emerging as an interesting class of crystals with tunable electronic properties, which make them attractive for nano-electronic and optoelectronic applications. Among them,…
We study the influence of mechanical deformations on the Zeeman and Rashba effects in synthesized transition metal dichalcogenide (TMD) nanotubes and their Janus variants from first principles. In particular, we perform symmetry-adapted…
The thermal conductivities of MoS2 and WS2 have been reported by some experimental and theoretical studies, however, the results are different from each other. Here, thermal transport properties of twelve types of single layer transition…
This article explores the recent advancements in atomically thin two-dimensional transition metal dichalcogenides (2D TMDs) and their potential applications in various fields, including nanoelectronics, photonics, sensing, energy storage,…
Optical and electrical properties of two-dimensional transition metal dichalcogenides (TMDCs) grown by chemical vapor deposition (CVD) are strongly determined by their microstructure. Consequently, the visualization of spatial structural…
Janus monolayer transition metal dichalcogenides (TMDs), created by post-growth substitution of the top chalcogen layer, represent a new direction for engineering 2D crystal properties. However, their rapid ambient degradation and the…
Janus transition metal dichalcogenides (TMDs) lose the horizontal mirror symmetry of ordinary TMDs, leading to the emergence of additional features, such as native piezoelectricity, Rashba effect, and enhanced catalytic activity. While…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
Nanomaterials are prone to influence by chemical adsorption because of their large surface to volume ratios. This enables sensitive detection of adsorbed chemical species which, in turn, can tune the property of the host material. Recent…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
Two-dimensional monolayer transition metal dichalcogenides (TMDs) have unique optical and electronic properties for applications pertaining to field effect transistors, light emitting diodes, photodetectors, and solar cells. Vertical…
Transition metal dichalcogenides (TMDs) are layered materials which show excellent potential for nanoelectronic and optoelectronic applications. However, as many of the exciting features of these materials are controlled by the anharmonic…
The bulk phase of transition metal nitrides (TMNs) has long been a subject of extensive investigation due to their utility as coating materials, electrocatalysts, and diffusion barriers, attributed to their high conductivity and refractory…
Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials…
Tunability of polar and semiconducting properties of low-dimensional transition metal dichalcogenides (TMDs) have propelled them to the forefront of fundamental and applied physical research. These materials can vary from non-polar to…
Monolayers of transition-metal dichalcogenides (TMDs) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device performance is the use of suitable supporting substrates, which can…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…