Reconfiguring graphene to achieve intrinsic negative Poisson’s ratio and strain-tunable bandgap

Abstract

A new two-dimensional carbon-based material consisting of pentagonal and hexagonal elements is identified by numerical experiments, which is called phgraphene and possesses not only a tunable semimetallic feature but also a direction-dependent even sign-changed Poisson’s ratio. The structural stability of such a new material is first checked systematically. It is found that phgraphene has a similar energy as the γ-graphyne, a thermally stable structure from the room temperature to 1500 K, and elastic constants satisfying the Born–Huang criterion. Both the band structure and density of states are further verified with different techniques, which demonstrate a Dirac semimetallic characteristic of phgraphene. A more interesting finding is that the band structure can be easily tuned by an external loading, resulting in the transition from semimetal to semiconductor or from type I to type III. As a new material that may be applied in the future, the mechanical property of phgraphene is further evaluated. It shows that phgraphene is a typically anisotropic material, which has not only direction-dependent Young’s moduli but also direction-dependent even sign-changed Poisson’s ratios. The microscopic mechanisms of both the electrical and mechanical properties are revealed. Such a versatile material with tunable band structure and auxetic effect should have promising applications in the advanced nano-electronic field in the future.