Ultraflexible two-dimensional Janus heterostructure superlattice: a novel intrinsic wrinkled structure

Abstract

The recently reported two-dimensional Janus transition metal dichalcogenides materials present promising applications such as transistors, photocatalyst and thermoelectric nanodevices. In this work, using molecular dynamics simulations, the self-assembled in-plane MoSSe/WSSe...

Predicted XN (X = C, Si, Ge, and Sn) Monolayers with Ultrahigh Carrier Mobility: Potential Photocatalysts for Water Splitting

“…14,15 Recently, predicting new 2D materials with novel properties by high throughput calculations has been considered as a feasible method to extend the applications of 2D materials. 16,17 For example, the auxetic B 4 N monolayer was proposed to possess a negative Poisson's ratio of −0.018 to − 0.032 and its superior mechanical flexibility was addressed by tensile strength and critical strain. 18 The carrier mobility of the CaP 3 bilayer was estimated to be as high as ∼2.24 × 10 4 cm 2 • V −1 •s −1 , which is even higher than that in the monolayer counterpart and as promising candidate for nanoelectronic applications.…”

Understanding the influence of secondary building units on the thermal conductivity of metal–organic frameworks via high-throughput computational screening

“…In our study, LAMMPS 34–36 was employed to conduct equilibrium molecular dynamics (EMD) simulations 37 for the thermal conductivity of MOFs through the corrected heat flow calculation method, 38 which includes contributions from many-body potentials. The thermal conductivity was calculated using the equilibrium molecular dynamics simulations and the Green–Kubo formulation, 39 which is based on the fluctuation-dissipation theorem.…”

Impacts of defects on the mechanical and thermal properties of SiC and GeC monolayers

“…10 Recently, a new class of Janus transition metal dichalcogenides (TMDs) has been prepared. 11 Based on the Janus TMDs, the constructed MoSSe/WSSe heterostructure shows the interface-deformation induced ultra-flexible performance 12 and high interfacial thermal conduction, 13 suggesting the advantages of 2D materials in thermal management applications. Moreover, the thermal conductivity of 2D materials exhibits a strong size-dependence, providing a new degree of freedom to control the thermal conductivity.…”