Emerging negative Poisson's ratio driven by strong intralayer interaction response in rectangular transition metal chalcogenides

Abstract

Auxetic behavior quantified by the negative Poisson's ratio (NPR) is commonly attributed to geometry evolution with re-entrant mechanism or other mechanical factors, which is thought to be independent of electronic structures. Materials with NPR behavior dominated by electronic effects, combined with other remarkable properties, may yield unexpected multi-functionalities. Herein, from first-principles calculations, by studying a class of two-dimensional (2D) transition metal chalcogenides (TMCs), namely X2Y2-type (X = Cu, Ag, Au; Y = O, S, Se) rectangular TMCs (R-TMCs), we identify that the monolayer R-Cu2Se2 unconventionally demonstrates a structure-independent NPR. In contrast, the NPR is absent in other R-TMCs. The emerging NPR is attributed to the strong strain response of intralayer interaction in R-Cu2Se2, which can be traced to the lone pair electrons and weak electronegativity of Se atoms under multi-orbital hybridization. The emerging NPR would make R-Cu2Se2 a promising candidate in electronics protection, and our study would provide valuable clues and useful guidance for designing advanced auxetic materials.