Anisotropic elastic modulus, high Poisson's ratio and negative thermal expansion of graphynes and graphdiynes

Abstract

Graphyne (GY) and graphdiyne (GDY) are two-dimensional one-atom-thick carbon allotropes highly considered to substitute graphene in electronic applications because of the prediction of non-null band-gap. There are multiple configurations of GY structures not yet fully investigated in literature. In this work, by means of classical molecular dynamics simulations, the Young's modulus, Poisson's ratio and linear thermal expansion coefficient (TEC) of all originally proposed seven types of GYs and corresponding GDYs are calculated. The dependence of these properties with the density of the structure is investigated for the first time. Quadratic increasing of the TEC of GY and GDY structures with density was found. The elastic modulus of GYs and GDYs were shown to be more sensitive to their density than general porous materials. In particular, non-symmetric structures are much softer along the armchair direction than along zigzag direction, implying that the elasticity along armchair direction of GY and GDY structures are similar to that of porous gels materials. Values larger than unity were found for the Poisson's ratio of some non-symmetric GYs and GDYs. A simple honeycomb mechanical model is shown to capture the observed values of Poisson's ratio of GYs and GDYs.