Abstract
Auxetic two-dimensional (2D) materials provide a promising platform for biomedicine, sensors, and many other applications at the nanoscale. In this work, utilizing a hypothesis-based data-driven approache, we identify multiple materials with remarkable in-plane auxetic behavior in a family of buckled monolayer 2D materials. These materials are transition metal selenides and transition metal halides with the stoichiometry MX (M = V, Cr, Mn, Fe, Co, Cu, Zn, Ag, and X = Se, Cl, Br, I). First-principles calculations reveal that the desirable auxetic behavior of these 2D compounds originates from the interplay between the buckled 2D structure and the weak metal–metal interaction determined by their electronic structures. We observe that the Poisson’s ratio is sensitive to magnetic order and the amount of uniaxial stress applied. A transition from positive Poisson’s ratio (PPR) to negative Poisson’s ratio (NPR) for a subgroup of MX compounds under large uniaxial stress is predicted. The work provides a guideline for the future design of 2D auxetic materials at the nanoscale.
Highlights
As a fundamental mechanical property, Poisson’s ratio (PR) describes the negative ratio of transverse strain to longitudinal strain
Black phosphorous[13] and boron pentaphosphide (BP5)[20] exhibit the out-of-plane negative Poisson’s ratio (NPR) owing to a puckered atomic structure, whereas single-layer graphene nanoribbon has been predicted to possess the NPR owing to the warping of its edge[17]
Out of over 800 layered materials identified from the inorganic crystal structure database (ICSD) database[23], motivated by a symmetry-based hypothesis, we identify a family of buckled square monolayer structures in the p4mm plane group that can host auxetic behaviors
Summary
As a fundamental mechanical property, Poisson’s ratio (PR) describes the negative ratio of transverse strain to longitudinal strain. Out of over 800 layered materials identified from the ICSD database[23], motivated by a symmetry-based hypothesis, we identify a family of buckled square monolayer structures in the p4mm plane group that can host auxetic behaviors.
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