Related papers: Prediction of Two-Dimensional Monochalcogenides: M…
We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H and 1T phases, within the…
We study molybdenum disulfide (MoS2) structures generated by folding single- and bilayer MoS2 flakes. We find that this modified layer stacking leads to a decrease in the interlayer coupling and an enhancement of the photoluminescence…
In this work, density functional computations and Monte Carlo simulations are performed to investigate structural, electronic, magnetic, and thermodynamic properties of Co/WS$_2$ junction, a semiconductor WS$_2$ monolayer covered by a…
Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. Due to the size-induced transition from a bulk to…
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS$_{2}$, which is recently synthesized monolayer metal dichalcogenide. Comparison of 1H and 1T phases of monolayer SnS$_{2}$…
We find that several layer-phase group-III monochalcogenides, including GaS, GaSe and InSe, are piezoelectric in the monolayer form. First-principles calculations reveal that the piezoelectric coefficients of monolayer GaS, GaSe and InSe…
Using first-principles density functional theory calculations, we investigate the structure, stability, optical modes and electronic band gap of a distorted tetragonal MoS$_2$ monolayer (T'-MoS$_2$). Our simulated scanning tunnel microscopy…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The…
Microgels are soft colloids that, in virtue of their polymeric nature, can react to external stimuli such as temperature or pH by changing their size. The resulting swelling/deswelling transition can be exploited in fundamental research as…
Due to the distinguished properties offered by different structural phases of monolayer MoS2, phase engineering design are urgently required for achieving switchable structural phase. Strain engineering is widely accepted as a clean and…
We employ an ab-initio structure search algorithm to explore the configurational space of Bi in quasi two dimensions. A confinement potential restricts the movement of atoms within a pre-defined thickness during structure search…
To calculate the conductivity of a material having full knowledge of its composition is a reasonably simple task. To do the same in reverse, i.e., to find information about the composition of a device from its conductivity response alone,…
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…
In this letter, we investigate the stable and commensurate van der Waals heterostructures of metallic and semiconducting $1H$ transition-metal dichalcogenides, NbS$_2$ and MoSe$_2$ (WSe$_2$), which possess almost the same lattice constant…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
We propose the lead sulphide (PbS) monolayer as a 2D semiconductor with a large Rashba-like spin-orbit effect controlled by the out-of-plane buckling. The buckled PbS conduction band is found to possess Rashba-like dispersion and spin…
Monolayer Mo$_2$C is a new member of two-dimensional materials. Here the electronic structure and lattice dynamics of monolayer Mo$_2$C are calculated. According to the electron-phonon interaction, it is predicted that monolayer Mo$_2$C…
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…
We propose that a half semiconducting state can exist in trigonal-prismatic transition metal dichalcogenide (TMDC) monolayers of d$^{1}$ configuration. In that state both electrons and holes are spin polarized and share the same spin…