Mechanical and fracture behaviour of hydroxyl functionalized h-BN nanosheets

Hydroxyl functionalized h-BN nanosheets (BNNS) are potential applicant for reinforcing polymer-based nanocomposites and developing nanomembranes for ion separation. So far, the literature is almost mute on the mechanical and fracture behaviour of hydroxyl functionalized BNNS. In this article, molecular dynamics-based simulations were performed to investigate the effect of different hydroxyl regimes on the fracture and mechanical behaviour of BNNS. Reactive force field based interatomic potential was used to capture the atomistic interaction in pristine and hydroxyl functionalized BNNS. In order to capture the dynamics of mechanical and fracture behaviour of hydroxyl functionalized BNNS, three different configurations were designed; fully functionalized, –hydroxyl group was attached to both B and N atoms, whereas in partial, it was attached either to B or N atoms. It was concluded from the simulations that edge and crack edge atom passivation with hydroxyl group have positive effect on the mechanical and fracture behaviour of BNNS, whereas the covering of nanosheet with functional group proved to have detrimental effects on the properties of BNNS. Results presented in this research article will help in exploring the full potential of hydroxyl functionalized BNNS in various applications such as nanocomposite, drug delivery, etc.