Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

In the framework of density functional theory (DFT), we investigate the structural deformation, and mechanical behavior of the Janus CrSSe, which has out-of-plane structural asymmetry, with conventional transition metal dichalcogenides (TMDs) CrS2 and CrSe2 . The Janus CrSSe could be a potential candidate for machinable optoelectronic and piezoelectric applications. We predict that these compounds are chemically, mechanically, and dynamically stable with the covalent bond between the TM(Cr) and chalcogen(X=S, Se) atoms. Due to the influence of tensile strain, the Cr-X bond length of each monolayers increases, and the thickness decreases. Interestingly, the in-plane stiffness, shear and layer moduli, Poisson’s ratio, ultimate bi/uni-axial stress of Janus CrSSe are in between the values of CrS2 and CrSe2 monolayers. Similar to TMDs, the orientation-dependent in-plane stiffness and Poisson’s ratio demonstrate the isotropic behavior in Janus CrSSe. Furthermore, it can sustain a larger value of uni/bi-axial tensile strain with the critical strain equivalent to CrX2 monolayers. By applying higher-order strain, we have also found average elastic-plastic behavior as expected. These findings demonstrate that the Janus CrSSe monolayer is a mechanically stable and ductile compound that maintains the hybrid behavior.