Related papers: Molecular potentials for 2D molybdenum disulphide:…
The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T'' phase and…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
A new multifunctional 2D material is theoretically predicted based on systematic ab-initio calculations and model simulations for the honeycomb lattice of endohedral fullerene W@C28 molecules. It has structural bistability,…
A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…
Recently, there have been increasing interests in phonon thermal transport in low dimensional materials, due to the crucial importance for dissipating and managing heat in micro and nano electronic devices. Significant progresses have been…
Large capacitance enhancement is useful for increasing the gate capacitance of field-effect transistors (FETs) to produce low-energy-consuming devices with improved gate controllability. We report strong capacitance enhancement effects in a…
Metallic monolayered [or two - dimensional (2D)] MoS2 nanosheets show tremendous promise for energy storage and catalysis applications. However, state-of-the-art chemical exfoliation methods require > 48 hours to produce milligrams of…
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…
Molybdenum disulfide (MoS2) is a widely studied layered material for electronic, optical, and catalytic applications. It can host lithium ions between the van der Waals layers, which triggers a phase transition between the semiconducting 2H…
Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new…
A simple perfect absorption structure is proposed to achieve the high efficiency light absorption of monolayer molybdenum disulfide (MoS 2 ) by the critical coupling mechanism of guided resonances. The results of numerical simulation and…
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…
Understanding the stress transfer mechanisms from a polymer matrix to two-dimensional reinforcements is essential for the preparation of high performance nanocomposites. In this study, the interfacial stress transfer from a flexible polymer…
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…
Two-dimensional (2D) semiconductor of MoS2 has great potential for advanced electronics technologies beyond silicon1-9. So far, high-quality monolayer MoS2 wafers10-12 are already available and various demonstrations from individual…
We investigate the resonant optical response of single material-anisotropic nanoparticles (NPs) of molybdenum disulfide (MoS$_2$) and their two-dimensional arrays (metasurfaces) irradiated by plane waves of the telecomunication optical…
We study the optical properties of MoS$_2$ nanotubes (NTs) with walls comprising dozens of monolayers. We reveal strong peaks in micro-photoluminescence ($\mu$-PL) spectra when detecting the light polarized along the NT axis. We develop a…
We have investigated the impact of toxic N2O gas upon structural and electronic properties of 2D MoSe2 monolayer using DFT approach. In this work, as a result of N2O gas absorption, charge transfer, band gap and density of states (DOS) are…
The design and development of inexpensive highly efficient electrocatalysts for hydrogen production, underpins several emerging clean-energy technologies. In this work, for the first time, molybdenum disulfide (MoS2) nanodots have been…
Heterostructures involving two-dimensional (2D) transition metal dichalcogenides and other materials such as graphene have a strong potential to be the fundamental building block of many electronic and opto-electronic applications. The…