Size Effect of Defects on the Mechanical Properties of Graphene

Graphene, a two-dimensional material, has been studied and utilized for its excellent material properties. In reality, achieving a pure single-crystalline structure in graphene is difficult, so usually graphene may have various types of defects in it. Vacancies, Stone-Wales defects, and grain boundaries can drastically change the material properties of graphene. Graphene with vacancy defects has been of interest because it is a two-dimensional analogy of three-dimensional porous materials. It has efficient material properties, and can function as a part of modern devices. The mechanical properties have been studied by using molecular dynamics for either a single vacancy defect with various sizes or multiple vacancy defects with same defect ratios. However, it is not clear which one has more influence on the mechanical properties between the size of the defects and the defect ratio. Therefore, we investigated the hole-size effect on the mechanical properties of single-crystalline graphene at various defect ratios. A void defect with large size can have a rather high tensile modulus with a low fracture strain compared to a void defect with small size. We numerically found that the tensile properties of scattered single vacancies is similar to that of amorphous graphene. We suspect that this is due to the local orbital change of the carbon atoms near the boundary of the void defects, so-called the interfacial phase.