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

ABSTRACT: 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

SUBMITTER: Oliveira IS 

PROVIDER: S-EPMC8697127 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature