First-principles study of two new boron nitride structures: C12-BN and O16-BN

Based on the first-principles method, we predict two new stable BN allotropes:C12-BN and O16-BN, which belong to cubic and orthorhombic crystal systems, respectively. It is confirmed that both the phases are thermally and dynamically stable. The results of molecular dynamics simulations suggest that both the BN phases are highly stable even at high temperatures of 1000 K. In the case of mechanical properties, C12-BN has a bulk modulus of 359 GPa and a hardness of 43.4 GPa, making it a novel superhard material with potential technological and industrial applications. Electronic band calculations reveal that both C12-BN and O16-BN are insulators with direct band gaps of 3.02 eV and 3.54 eV, respectively. The XRD spectra of C12-BN and O16-BN are also simulated to provide more information for possible experimental observation. Our findings enrich the BN allotrope family and are expected to stimulate further experimental interest.