The mechanical properties of defective graphyne

Abstract

Graphyne is a two-dimensional carbon allotrope with superior one-dimensional electronic properties to the “wonder material” graphene. In this study, via molecular dynamics simulations, we investigated the mechanical properties of α-, β-, δ-, and γ-graphynes with various type of point defects and cracks with regard to their promising applications in carbon-based electronic devices. The Young’s modulus and the tensile strength of the four kinds of graphyne were remarkably high, though still lower than graphene. Their Young’s moduli were insensitive to various types of point defects, in contrast to the tensile strength. When a crack slit was present, both the Young’s modulus and tensile strength dropped significantly. Furthermore, the Young’s modulus was hardly affected by the strain rate, indicating potential applications in some contexts where the strain rate is unstable, such as the installation of membranes.