Related papers: Single-layer $1T'$-MoS$_2$ under electron irradiat…
The influence of an external electric field on single-layer transition-metal dichalcogenides TX2 with T = Mo, W and X = S, Se (MoWSeS) have been investigated by means of density-functional theory within two-dimensional periodic boundary…
Using Scanning Tunneling Microscopy and Spectroscopy, we probe the electronic structures of single layer ${\small MoS_2}$ on graphite. We show that the quasiparticle energy gap of single layer ${\small MoS_2}$ is 2.15 $\pm$ 0.07 eV at 77 K.…
The wave-like nature of electrons is evident from quantum interference effects observed during the photoemission process. When there are different nuclei in the unit cell of a crystal and/or structural distortions, photo-electron…
Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we present an \textit{ab initio} investigation of MoS$_2$, WS$_2$,…
Two-dimensional (2D) materials offer a valuable platform for manipulating and studying chemical reactions at atomic level, owing to the ease of controlling their microscopic structure at the nanometer scale. While extensive research has…
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…
Restructuring of rutile TiO$_{2}$ under electron beam irradiation driven by radiolysis was observed and analyzed using a combination of atomic-resolution imaging and electron energy loss spectroscopy (EELS) in scanning transmission electron…
The optical and electronic properties of multilayer transition metal dichalcogenides differ significantly from their monolayer counterparts due to interlayer interactions. The separation of individual layers can be tuned in a controlled way…
Single-photon emitters (SPEs) are crucial for quantum technologies such as quantum simulation, secure quantum communication, and precision measurements. Two-dimensional transition metal dichalcogenides (TMDCs) are promising SPE candidates…
Defects in atomically thin materials can drive new functionalities and expand applications to multifunctional systems that are monolithically integrated. An ability to control formation of defects during the synthesis process is an…
Transition metal dichalcogenides layered nano-crystals are emerging as promising candidates for next-generation optoelectronic and quantum devices. In such systems, the interaction between excitonic states and atomic vibrations is crucial…
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…
A generic and universal layer engineering strategy for van der Waals (vW) materials, scalable and compatible with the current semiconductor technology is of paramout importance in realizing all-two-dimensional logic circuits and move beyond…
We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across sub-nanoporous monolayer molybdenum disulfide (MoS$_2$) membranes subject to varying tensile…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
At temperatures below the onset of vacancy migration, metals exposed to energetic ions develop dynamically fluctuating steady-state microstructures. Statistical properties of these microstructures in the asymptotic high exposure limit are…
Electron vortex beams (EVB, also known as twisted electron beams) possess an intrinsic orbital angular momentum (OAM) with respect to their propagation direction. This intrinsic OAM represents a new degree of freedom that provides new…
Using {\em ab initio} density functional theory calculations, we characterize changes in the electronic structure of MoS$_{2}$ monolayers introduced by missing or additional adsorbed sulfur atoms. We furthermore identify the chemical and…
We investigate electromechanical properties of two-dimensional MoS$_2$ monolayers in the 1H, 1T, and 1T$^\prime$ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T…
The emergence of transition metal dichalcogenides (TMDs) as 2D electronic materials has stimulated proposals of novel electronic and photonic devices based on TMD heterostructures. Here we report the determination of band offsets in TMD…