Sign-tunable Poisson's ratio in semi-fluorinated graphene

Abstract

Poisson's ratio is a fundamental property of a material which reflects the transverse strain response to the applied axial strain. Negative Poisson's ratio is allowed theoretically, but is rare in nature. Besides the discovery and tailoring of bulk auxetic materials, recent studies have also found a negative Poisson's ratio in nanomaterials, while their negative Poisson's ratio is mainly based on conventional rigid mechanical models as bulk auxetic materials. In this work, we report the existence of in-plane negative Poisson's ratio in a two-dimensional convex structure of newly synthesized semi-fluorinated graphene by using first-principles calculations. In addition, the sign of the Poisson's ratio can be tuned by the applied strain. Interestingly, we find that this unconventional negative Poisson's ratio cannot be explained by conventional rigid mechanical models but originates from the enhanced bond angle strain over the bond strain due to chemical functionalization. This new mechanism of auxetics extends the scope of auxetic nanomaterials and can serve as design principles for future discovery and design of new auxetic materials.