Structures, Mechanical Properties and Band Structures of Pentagonal B_xN_y Monolayers

Abstract:

Stable structures of pentagonal B_xN_y monolayers of different stoichiometric ratios were investigated through density functional theory calculations. Combining the energy and phonon dispersion, two stable pentagonal B_xN_y structures, B₂N₄‒I and B₃N₃‒I, are predicted. Under uniaxial and biaxial tensile strains, B₂N₄‒I and B₃N₃‒I show anisotropy mechanical behaviours in terms of Young’s modulus and intrinsic strength. B₂N₄‒I possesses larger Young’s modulus (up to 206 N/m) and intrinsic strength (up to 40 GPa) compared with those of B₃N₃‒I. Particularly, due to the low symmetry and prominent anisotropy, uniaxial tensile strain can uniquely tailor the band gap and trigger the transition from a direct to an indirect band gap in semiconducting B₃N₃‒I.

• Periodical: Materials Science Forum (Volume 913)
• Pages: 573-581
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.913.573
• Online since: February 2018
• Authors: Li Zhao Liu*, Qiao Tong Pang, Yang Liu
• Keywords: Band Gap Transition, Mechanical Anisotropy, Penta-B_xN_y

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