Negative Poisson's Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides

Abstract

Materials with a negative Poisson's ratio, also known as auxetic materials, exhibit unusual and counterintuitive mechanical behavior - becoming fatter in cross-section when stretched. Such behavior is mostly attributed to some special reentrant or hinged geometric structures regardless the chemical composition and electronic structure of a material. Here, using first principles calculations, we report a new class of auxetic single-layer two-dimensional (2D) materials, i.e., the 1T-type monolayer crystals of groups 6-7 transition-metal dichalcogenides, MX$_2$ (M = Mo, W, Tc, Re; X = S, Se, Te). These materials have a crystal structure distinct from all other known auxetic materials. They exhibit an intrinsic in-plane negative Poisson's ratio, which is dominated by the electronic effects. We attribute the occurrence of such auxetic behavior to the strong coupling between the chalcogen p orbitals and the intermetal t$_{2g}$-bonding orbitals within the basic triangular pyramid structure unit. The unusual auxetic behavior in combination with other remarkable properties of monolayer 2D materials could lead to novel multi-functionalities.