Mechanical properties of graphene oxide: The impact of functional groups

Abstract

In the current study, mechanical characteristics of graphene oxide (GO) as a promising substitute of graphene are systematically studied through molecular dynamics simulation. For this purpose, several GO samples having different concentrations of epoxide and hydroxyl functional groups are considered. The results reveal that increasing the epoxide coverage causes a noticeable deterioration in the mechanical characteristics of GO systems. This change is correlated with the increase of the formation of ripples in the structure upon increasing the epoxide coverage. Moreover, investigating the bond lengths in the system, it is concluded that the higher epoxide percentage leads to an increase in the length of single and hybrid resonance bonds leading to an overall deterioration of the mechanical properties of GO samples. Additionally, our results demonstrate that high concentration of functional groups can lead to a negative Poisson’s ratio. Increasing the amount of hydroxyl groups shows the same declining effect on the Young’s modulus. In a graphene system containing both epoxide and hydroxyl groups, it is deduced that a higher percentage of the former can result in a higher residual strain because of the formation of more ripples within the system.