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Issue 15, 2019
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Prediction of superhard B2N3 with two-dimensional metallicity

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Materials possessing both superhard and metallic properties are beneficial for the creation of multifunctional devices under extreme conditions. Here, we report the formation of a new metallic superhard boron nitride at high pressure with stoichiometry B2N3 through first-principles calculations and structure searching. At ambient pressure, B2N3 has layered structures (h-B2N3) consisting of hexagonal B4N4 layers intercalated by triply bonded N2 molecules. With the pressure increasing to ∼10 GPa, h-B2N3 transforms to a three-dimensional tetragonal structure (t-B2N3) with the formation of single N–N bonds. Calculations reveal that t-B2N3 can be recovered under ambient conditions in view of the dynamical, thermal and mechanical stability. Interestingly, t-B2N3 is proposed to be a superhard material with an estimated Vicker's hardness of ∼52 GPa by performing stress–strain calculations. More importantly, electronic calculations show unique two-dimensional metallicity in t-B2N3, which originates from the π orbitals of N–N bonds spreading in the ab plane. In addition, the energy density of ∼2.95 kJ g−1 makes t-B2N3 a potential high-energy density material.

Graphical abstract: Prediction of superhard B2N3 with two-dimensional metallicity

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Article information

10 Jan 2019
18 Mar 2019
First published
18 Mar 2019

J. Mater. Chem. C, 2019,7, 4527-4532
Article type

Prediction of superhard B2N3 with two-dimensional metallicity

S. Lin, M. Xu, J. Hao, X. Wang, M. Wu, J. Shi, W. Cui, D. Liu, W. Lei and Y. Li, J. Mater. Chem. C, 2019, 7, 4527
DOI: 10.1039/C9TC00170K

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