Mechanical and electronic properties of boron nitride nanosheets with graphene domains under strain.

ABSTRACT: Hybrid structures comprised of graphene domains embedded in larger hexagonal boron nitride (h-BN) nanosheets were first synthesized in 2013. However, the existing theoretical investigations on them have only considered relaxed structures. In this work, we use Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate the mechanical and electronic properties of this type of nanosheet under strain. Our results reveal that the Young's modulus of the hybrid sheets depends only on the relative concentration of graphene and h-BN in the structure, showing little dependence on the shape of the domain or the size of the structure for a given concentration. Regarding the tensile strength, we obtained higher values using triangular graphene domains. We find that the studie

SUBMITTER: Lima JS 

PROVIDER: S-EPMC9042849 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature