Related papers: Prediction of Two-Dimensional Monochalcogenides: M…
We present angle-resolved reflected electron spectroscopy (ARRES) data for the three molybdenum-based transition metal dichalcogenides (TMDs) \mos, \mose, and \mote. To follow the changes as the series moves from S to Se to Te in more…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
Monolayer transition metal dichalcogenides recently emerge as a new family of two-dimensional material potentially suitable for numerous applications in electronic and optoelectronic devices due to the presence of finite band gap. Many…
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…
The electronic structures and magnetic properties of strained monolayer MnPSe3 are investigated systematically by first-principles calculations. It is found that the magnetic ground state (GS) of monolayer MnPSe3 can be significantly…
Two-dimensional materials that exhibit spontaneous electric polarization are of notable interest for functional materials. However, despite many two-dimensional polar materials are predicted in theory, the number of experimentally confirmed…
The existence of a charge density wave (CDW) in transition metal dichalcogenide CuS$_2$ has remained undetermined since its first experimental synthesis nearly 50 years ago. Despite conflicting experimental literature regarding its low…
Tungsten ditelluride (WTe2) has attracted significant attention due to its interesting electronic properties, such as the unsaturated magnetoresistance and superconductivity. Recently, it has been proposed to be a new type of Weyl…
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…
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…
Two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have recently attracted tremendous interest as potential valleytronic and nano-electronic materials, in addition to being well-known as excellent lubricants in the bulk.…
Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its…
Van der Waals heterostructures are constructed by stacking different atomic layers and can inherit many novel electronic and optical properties from the constituting atomic layers. Mechanical stability is of key importance for the high…
Molybdenum disulfide (MoS2) of single and few-layer thickness was exfoliated on SiO2/Si substrate and characterized by Raman spectroscopy. The number of S-Mo-S layers of the samples was independently determined by contact-mode atomic-force…
In twisted bilayers of semiconducting transition metal dichalcogenides (TMDs), a combination of structural rippling and electronic coupling gives rise to periodic moir\'e potentials that can confine charged and neutral excitations. Here, we…
Monolayer transition metal dichalcogenides (TMDs) bare large Berry curvature hotspots readily exploitable for geometric band effects. Tailoring and enhancement of these features via strain is an active research direction. Here, we consider…
It is known that carrier mobility in layered semiconductors generally increases from two-dimension (2D) to three-dimension due to suppressed scattering channels resulting from decreased densities of electron and phonon states. In this work,…
Electronic and thermoelectric properties of a two-dimensional MoS2 monolayer containing atomic defects are investigated using density functional theory. All the atomic defects have been found to exhibit endothermic nature. Electronic…
The Janus structure, by combining properties of different transition metal dichalcogenide (TMD) monolayers in a single polar material, has attracted increasing research interest because of their particular structure and potential…
The properties of Mo_6S_6 nanowires were investigated with ab-initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains, like Mo_6Se_6 and Mo_6S_(9-x)I_x, and the crystals are…