Cleavage tendency of anisotropic two-dimensional materials:ReX2(X=S,Se) andWTe2

Abstract

With unique distorted 1T structure and the associated in-plane anisotropic properties, mono- and few-layer ReX2 (X=S, Se) have recently attracted particular interest. Based on experiment and first-principles calculations, we investigate the fracture behavior of ReX2. We find that the cleaved edges of ReX2 flakes usually form an angle of ~120{\deg} or ~60{\deg}. In order to understand such phenomenon, we perform comprehensive investigations on the uniaxial tensile stress-strain relation of monolayer and multi-layer ReX2 sheets. Our numerical calculation shows that the particular cleaved edges of ReX2 flakes are caused by unique anisotropic ultimate tensile strengths and critical strains. We also calculate the stress-strain relation of WTe2, which explains why their cleaved edges are not corresponding to the principle axes. Our proposed mechanism about the fracture angle has also been supported by the calculated cleavage energies and surface energies for different edge surfaces.