Related papers: Two-dimensional MoS$_2$ electromechanical actuator…
This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries.…
Monolayer and multilayer MoS$_2$ are extremely fascinating materials for the use in lasers, compact optical parametric amplifiers, and high-power detectors which demands high excitation light-matter interaction. Consequently, it is…
In this study, we compare the performance of two phases of MoS$_2$ monolayers: 1T' and 2H, about their ability to adsorb lithium and sodium ions. Employing the density functional theory and molecular dynamics, we include the ion…
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 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…
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D…
In this work, we report on the mechanical responses and fracture behavior of pristine and defected monolayer 1T-Titanium Disulfide using classical molecular dynamics simulation. We investigated the effect of temperature, strain rate and…
We present a computational study on the impact of tensile/compressive uniaxial ($\varepsilon_{xx}$) and biaxial ($\varepsilon_{xx}=\varepsilon_{yy}$) strain on monolayer MoS$_{2}$ NMOS and PMOS FETs. The material properties like band…
First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and…
Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS$_2$ monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT$+$U)…
To reduce Schottky-barrier-induced contact and access resistance, and the impact of charged impurity and phonon scattering on mobility in devices based on 2D transition metal dichalcogenides (TMDs), considerable effort has been put into…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
1T-TaS$_2$ is a layered charge density wave (CDW) crystal exhibiting sharp phase transitions and associated resistance changes. These resistance steps could be exploited for information storage, underscoring the importance of controlling…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Layered materials that exhibit magnetic ordering in their pristine form are very rare. Several standard approaches, such as adsorption of atoms, introduction of point defects, and edge engineering, have been developed to induce magnetism in…
We utilize density functional theory to calculate the edge energy and edge stress for monolayer MoS$_{2}$ nanoribbons. In contrast to previous reports for graphene, for both armchair and zigzag chiralities, the edge stresses for MoS$_{2}$…
We investigate atomic and electronic structures of monolayer 1T-TaSe2 using density functional theory calculations. Monolayers of 1T-TaSe2 were recently grown on graphene substrates and suggested as an intriguing Mott insulator [Nat. Phys.…
We investigate the effects of the in-plane biaxial strain and charge doping on the charge density wave (CDW) order of monolayer $1T$-TiSe$_2$ by using the first-principles calculations. Our results show that the tensile strain can…
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…