Investigating size effects in graphene–BN hybrid monolayers: a combined density functional theory-molecular dynamics study

We combine Density Functional Theory (DFT) and classical Molecular Dynamics (MD) simulations to study graphene–boron nitride (BN) hybrid monolayers spanning a wide range of sizes (from 2 nm to 100 nm). Our simulations show that the elastic properties depend on the fraction of BN contained in the monolayer, with Young's modulus values decreasing as the BN concentration increases. Furthermore, our calculations reveal that the mechanical properties are weakly anisotropic. We also analyze the evolution of the stress distribution during our MD simulations. Curiously, we find that stress does not concentrate on the graphene–BN interface, even though fracture always starts in this region. Hence, we find that fracture is caused by the lower strength of C–N and C–B bonds, rather than by high local stress values. Still, in spite of the fact that the weaker bonds in the interface region become a lower fraction of the total as size increases, we find that the mechanical properties of the hybrid monolayers do not depend on the size of the structure, for constant graphene/BN concentrations. Our results indicate that the mechanical properties of the hybrid monolayers are independent of scale, so long as the graphene sheet and the h-BN nanodomain decrease or increase proportionately.