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.

21 pages, 4 figures

References in corpus (5)

• Auxetic Black Phosphorus: A 2D Material with Negative Poisson's Ratio
• Intrinsic Negative Poisson's Ratio for Single-Layer Graphene
• Competing misfit relaxation mechanisms in epitaxial correlated oxides
• Stable single-layer honeycomb like structure of silica
• Negative Poisson's ratios in few-layer orthorhombic arsenic from first-principles calculations

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