Related papers: First-principles Study on Structural, Thermal, Mec…
In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial…
Density functional theory and density functional perturbation theory are used to investigate the electronic and vibrational properties of TiS$_2$. Within the local density approximation the material is a semi-metal both in the bulk and in…
We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
We directly measure the electronic structure of twisted graphene/MoS2 van der Waals heterostructures, in which both graphene and MoS2 are monolayers. We use cathode lens microscopy and microprobe angle-resolved photoemission spectroscopy…
The atomic-scale determination of hydrogen positions in MoSH monolayers remains experimentally challenging, and existing studies are confined to Janus-type configurations. Here, we combine high-throughput structural screening with…
Characterization of strain in two-dimensional (2D) crystals is important for understanding their properties and performance. Using first-principles calculations, we study the effects of uniaxial strain on the Raman-active modes in monolayer…
Characteristic features of soliton-comb structures in optical microresonators are investigated in normal and anomalous dispersion regimes, when the detuning parameter is varied over a broad range of values. The study rests on the assumption…
Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS$_{2}$ monolayer rhombic nanoflakes using density-functional theory on structures of size up to…
Transition metal dichalcogenides (TMDs), particularly monolayer MoS2, have received increased attention in materials science and have been exploited in diverse applications from photonics to catalysis. Defects in TMDs play a crucial role in…
Transition Metal Dichalcogenide (TMD) monolayers have most widely studied due to their unique physical properties. Recently, Janus TMD Monolayer MoSSe with sandwiched S-Mo-Se structure has been synthesized by replacing the top S atomic…
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…
By using first-principles calculations, we investigated the monolayer $ReS_2$ with vacancies under strain engineering, specifically focusing on its energy of formation, band gap, electron density of states, effective mass and optical…
When combined into van der Waals heterostructures, transition metal dichalcogenide monolayers enable the exploration of novel physics beyond their unique individual properties. However, for interesting phenomena such as interlayer charge…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
We report that chemical vapor deposition (CVD) grown bilayer and thicker-layered MoS2 are structurally and optically stable under ambient conditions, in comparison to CVD-grown monolayer MoS2 and other transition metal dichalcogenides…
Chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs), such as WS$_{2}$, play a crucial role in various applications ranging from optoelectronics and catalysis to quantum information science (QIS), making their…
This work presents a detailed experimental investigation of the interaction between molecular hydrogen (H$_2$) and monolayer MoS$_2$ field effect transistors (MoS$_2$ FET), aiming for sensing application. The MoS$_2$ FET exhibits a response…
The Raman spectrum of monolayer (ML) MoS$_2$ is remarkably affected by the interaction with metals. In this work we studied ML-MoS$_2$ supported by the Ag(111) and Ag(110) surfaces by using a combined experimental and theoretical approach.…