First principles study on the elastic properties of two-dimensional Janus ZrXY (X/Y = Cl, Br, and I, X ≠ Y)

Abstract

In recent years, a novel two-dimensional semiconductor ZrX2 (X = Cl, Br, and I) has been found to have excellent optoelectronic properties and has attracted much attention. In this paper, the elastic properties of two-dimensional Janus ZrXY (X/Y = Cl, Br, and I, X ≠ Y) are studied by first principles, including elastic parameters, such as elastic tensor components, Young’s modulus, Poisson’s ratio, and stability. Research has found that the lattice parameters of two-dimensional Janus ZrXY are still influenced by the atomic radius. The Janus structure shows excellent dynamic stability both before and after its construction. Based on the elastic theory, the mechanical stability of the two-dimensional Janus ZrXY was proved indirectly. After constructing the two-dimensional Janus ZrXY structure with different planes, the elastic tensor component increases to a certain extent, and Young’s modulus and Poisson’s ratio increase, but the anisotropy of Young’s modulus and Poisson’s ratio decreases significantly.