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.

16 pages, 5 figures

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• Strain effects on electronic and optic properties of monolayer C${}_2$N holey two-dimensional crystals
• Full orientation control of epitaxial MoS2 on hBN assisted by substrate defects
• Hexagonal Boron Nitride Phononic Crystal Waveguides
• High Curie temperature half metallic 2D M2Se3 (M = Co, Ni, and Pd) monolayers with superior mechanical flexibility
• Thiophene-Tetrathia-Annulene monolayer (TTA-2D): A new 2D semiconductor material with indirect bandgap
• Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding
• Super-stretchable borophene and its stability under straining
• First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes and nanotori
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions