Abstract
Stable structures of pentagonal BxNymonolayers of different stoichiometric ratios were investigated through density functional theory calculations. Combining the energy and phonon dispersion, two stable pentagonal BxNystructures, 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.
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