Young’s modulus and poisson’s ratio of monolayer graphyne

TLDR: In this article, a density functional theory (DFT) analysis of the elastic properties of graphyne including surface Young's modulus and Poisson's ratio is performed under the framework of generalized gradient approximation (GGA), and the Perdew-Burke-Ernzerhof (PBE) exchange correlation is adopted.

Abstract: Despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp 2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties Especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure Hence, this article describes a density functional theory (DFT) investigation into elastic properties of graphyne including surface Young’s modulus and Poisson’s ratio The DFT analyses are performed within the framework of generalized gradient approximation (GGA), and the Perdew–Burke– Ernzerhof (PBE) exchange correlation is adopted This study indicates that the elastic modulus of graphyne is approximately half of that of graphene due to its lower number of bonds