Mechanics and Tunable Bandgap by Straining in Single-Layer Hexagonal Boron-Nitride

Abstract: Current interest in two-dimensional materials extends from graphene to others systems like single-layer hexagonal boron-nitride (h-BN), for the possibility of making heterogeneous structures to achieve exceptional properties that cannot be realized in graphene.The electrically insulating h-BN and semi-metal graphene may open good opportunities to realize a semiconductor by manipulating the morphology and composition of such heterogeneous structures.Here we report the mechanical properties of h-BN and its band structures tuned by mechanical straining by using the density functional theory calculations.The elastic properties, both the Young's modulus and bending rigidity for h-BN, are isotropic.We reveal that there is a bi-linear dependence of band gap on the applied tensile strains in h-BN. Mechanical strain can tune single-layer h-BN from an insulator to a semiconductor, with a band gap in the 4.7eV to 1.5eV range.