Influence of Stone-Wales defects on the mechanical properties of graphene-like polyaniline (PANI) C3N nanosheets

Abstract

Today, Graphene-based 2D materials, i.e. those hexagonal arrangements that can be produced by making slight changes to graphene, are amongst the most interesting nanostructures for science and industry. Carbone nitrides (CNs) i.e. CxNy is one of the most important types of graphene-like materials, and C3N is the first two-dimensionally synthesized and most widely used of these materials. In this paper, the properties of C3N monolayer in the presence of Stone-Wales (7-5-7) defects, have been studied. After validating the model used for this purpose, by comparing the results with those of other works, the structures and arrangements that can be anticipated for Stone-Wales (SW) defects have been predicted. Then the effects of different SW defects, their position and density, and the effect of loading direction on elastic properties of pristine and defected sheets, have been simulated. The obtained results indicate that by increasing the number of SW defects, the failure stress and the failure strain of single-layer C3N nanosheets are generally reduced, while its modulus of elasticity does not vary significantly. Generally, the defective armchair C3N nanosheet is more resistant than the zigzag configuration.