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Tuning physical properties of transition metal dichalcogenide (TMD) monolayers by strain engineering have most widely studied, and recently Janus TMD monolayer MoSSe has been synthesized. In this work, we systematically study biaxial strain…
The discovery of two dimensional (2D) magnetic materials has brought great research value for spintronics and data storage devices. However, their air-stability as well as the oxidation mechanism has not been unveiled, which limits their…
We report an experimental study of carrier density (n), displacement field (D) and twist angle ({\theta}) dependence of temperature (T)-linear resistivity in twisted double bilayer graphene (TDBG). For a large twist angle…
Although van der Waals (vdW) layered MoS2 shows the phase transformation from the semiconducting 2H-phase to the metallic 1T-phase through chemical lithium intercalation, vdW MoTe2 is thermodynamically reversible between the 2H- and…
The structural polymorphism in transition metal dichalcogenides (TMDs) provides exciting opportunities for developing advanced electronics. For example, MoTe$_2$ crystallizes in the 2H semiconducting phase at ambient temperature and…
MoTe2 is a rare transition-metal ditelluride having two kinds of layered polytypes, hexagonal structure with trigonal prismatic Mo coordination and monoclinic structure with octahedral Mo coordination. The monoclinic distortion in the…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
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…
Two-dimensional (2D) transition metal dichalcogenides MX2 (M = Mo, W, X = S, Se, Te) attracts enormous research interests in recent years. Its 2H phase possesses an indirect to direct bandgap transition in 2D limit, and thus shows great…
This study examines the roughness of mechanically cleaved edges in 2D crystals and glasses using molecular dynamics simulations with chemically accurate machine-learning force fields. Our results show that ultra-flat armchair and zigzag…
Elastic neutron scattering on a single crystal and powder X-ray diffraction measurements were carried out to investigate how the crystal structure evolves as a function of temperature in the Weyl semimetal WTe$_{2}$. A sharp transition from…
Understanding the origin of valence band maxima (VBM) splitting in transition metal dichalcogenides (TMDs) is important because it governs the unique spin and valley physics in monolayer and multilayer TMDs. In this work, we present our…
In this paper we develop a link between the atomic-level modeling of the glide of 1/2<111> screw dislocations at 0 K and the thermally activated motion of these dislocations via nucleation of pairs of kinks. For this purpose, we introduce…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
We analyze the lineshape of the quasiparticle photoluminescence of monolayer and bilayer molybdenum ditelluride in temperature- and excitation intensity-dependent experiments. We confirm the existence of a negatively charged trion in the…
A finite-deformation crystal-elasticity membrane model for Transition Metal Dichalcogenide (TMD) monolayers is presented. Monolayer TMDs are multi-atom-thick two-dimensional (2D) crystalline membranes having atoms arranged in three parallel…
Experimental investigations on the effect of thicknesses on mixed-mode I/II fracture are performed with an aluminum alloy with thicknesses of 2, 4, 8 and 14 mm. It is found that under pure-mode I loading condition, the loading capacity per…
We perform classic molecular dynamics simulations to comparatively investigate the mechanical properties of single-layer MoS2 and a graphene/MoS2/graphene heterostructure under uniaxial tension. We show that the lattice mismatch between…
The possibility of tailoring the critical strain of 2D materials will be crucial for the fabrication of flexible devices. In this paper, the fracture in polycrystalline MoS2 films with two different grain orientations is studied at the…
Monolayer 1T'-WTe$_2$ has been the first two-dimensional crystal where a quantum spin Hall phase was experimentally observed. In addition, recent experiments and theoretical modeling reported the presence of a robust excitonic insulating…