Unique mechanical responses of layered phosphorus-like group-IV monochalcogenides

Abstract

As interesting analog of black phosphorus, group-IV monochalcogenides MX (M = Ge, Sn; X = S, Se) are greatly expected to have potential applications in photodetectors, photovoltaics, thermoelectric, and piezoelectric devices. In this paper, we conduct a thorough investigation on the mechanical properties of four MX monochalcogenides, i.e., single- and multi-layered GeS, GeSe, SnS, and SnSe, including their ideal tensile strength, evolution of monolayer bulking height, and phase transition under uniaxial strain within the framework of density functional theory. The ultimate tensile strengths of the four monochalcogenides are found rather low, while the failure strains are remarkably high, showing ultrahigh mechanical flexibility. Meanwhile, the ideal strength demonstrates strong anisotropy, which may induce the exfoliated MX thin flakes showing an obvious in-plane cleavage tendency of much easier to crack along the zigzag orientation. In addition, it is found that all of them are potential auxetic materials with large negative Poisson's ratios, just like single-layer black phosphorus. Furthermore, we find all the monolayer monochalcogenides will demonstrate geometrical phase transition when uniaxial compressive strains are applied. It is expected that these newly found unique features of monolayer group-IV monochalcogenides and their derivatives make them attractive candidates for their incorporation in future mechanical, nanoelectronics, and thermal applications.