Tensile properties of hydrogenated hybrid graphene–hexagonal boron nitride nanosheets: a reactive force field study

ABSTRACT

Tensile properties of hydrogenated hybrid graphene–hexagonal boron nitride (h-BN) nanosheets were investigated atomistically using molecular dynamics simulations in conjunction with a reactive force field (ReaxFF). ReaxFF was chosen to provide more reliable results compared to those of previous studies that used simpler atomistic potential models to predict mechanical properties. The hydrogenation site that provides the most significant reduction in Young’s modulus of the hybrid structures has been identified. The results show that fully hydrogenated hybrid nanosheet has the lowest Young’s modulus compared to partially hydrogenated or pristine configurations. It was also seen that hydrogenation reduces Young’s modulus of hybrid nanosheets regardless of the hydrogenation configuration. However, hydrogenated graphene was found to be stiffer than the equivalent hydrogenated BN structures on account of the stronger C–C bond compared to C–B, C–N and BN bonds. Significant differences in the deformation behaviour are observed for various hydrogenation regimes examined as also their temperature dependencies. Pristine hybrid nanosheet exhibits brittle failure whereas the hydrogenated hybrid nanosheets show ductile failures. The lowering of Young’s modulus due to hydrogenation of the hybrids becomes less significant with increasing temperature. It is expected that the present results provide useful knowledge for suggested applications of hydrogenated hybrids as nanodiodes and nanotransitors.

KEYWORDS:

• Molecular dynamics
• tensile
• ReaxFF
• graphene
• h-BN

Disclosure statement

No potential conflict of interest was reported by the author(s).