A probable heterodiamond ${\mathrm{BC}}_2$N structure that can be obtained from compression of graphitic ${\mathrm{BC}}_2$N at low temperature is proposed using first-principles calculations. The structure consists of a rhombohedral atomic arrangement and has a large bulk modulus comparable to that of diamond as well as a wide band gap. We also found that the structure can be synthesized from a superlattice with alternate stacking of graphite and hexagonal BN monolayers. Transformations from such layered superlattices open a possibility for control of the properties in synthesized materials.

DOI:https://doi.org/10.1103/PhysRevB.55.R10161