Effect of Nitrogen Atoms and Grain Boundaries on Shear Properties of Graphene by Molecular Dynamics Simulations

We investigated the shear properties of graphene containing nitrogen atoms and grain boundaries (GBs) via molecular dynamics (MD) simulations. In the MD simulation, we used two types of potential functions: the second-generation reactive empirical bond order (REBO) potential for covalent C-C bonds and the Tersoff potential for covalent C-N bonds. The effects of nitrogen content and different distributions of nitrogen atoms in graphene on its properties were studied. It was found that a nitrogen content of up to 4 % had little effect on the shear properties of graphene except when two nitrogen atoms contained in graphene adjoined each other. In addition, the shear strength depends more greatly on GBs than nitrogen atoms.