Prediction of 2D group-11 chalcogenides: insights into novel auxetic M2X (M = Cu, Ag, Au; X = S, Se, Te) monolayers.

Abstract

Two-dimensional (2D) auxetic materials have recently attracted considerable research interest due to their excellent mechanical properties and diverse applications, surpassing those of three-dimensional (3D) materials. This study focuses on the theoretical prediction of mechanical properties and auxeticity in 2D M2X (M = Cu, Ag, Au; X = S, Se, Te) monolayers using first-principles calculations. Our results indicate that the dynamically stable monolayers include low-energy α-Cu2S, α-Cu2Se, α-Cu2Te, β-Ag2S, β-Ag2Se, α-Ag2Te, β-Au2S, β-Au2Se and α-Au2Te. These M2X monolayers possess positive Poisson's ratios (PR) ranging from 0.09 to 0.52, as well as Young's moduli ranging from 19.92 to 35.42 N m-1 in x and y directions. Specially, α-Cu2S exhibits the lowest negative PR in θ = 45° × n (n = 1, 2, 3, 4) directions. The Poisson's function (PF) can be adjusted by increasing tensile strains. The β-phase monolayers exhibit positive PF with a linear change. Interestingly, the transition from positive to negative PF occurs in the α-Cu2S and α-Ag2Te monolayers at strains greater than +3% and +4%, respectively, while the α-Cu2Se, α-Cu2Te and α-Au2Te monolayers maintain positive PF within the range of 0% to +6% strains. Furthermore, taking α-Cu2S (α-Cu2Te) as an example, the mechanism underlying negative (positive) PF is demonstrated to involve increased (decreased) bond angles, decreased thickness, and weakened (enhanced) d(M)-p(X) orbital coupling. The findings of this study not only enrich the family of 2D group-11 chalcogenides but also provide insights into their mechanical properties, thereby expanding their potential applications in mechanics.