Ab Initio Study of Structural and Electronic Properties of Hexagonal BC₂N

We investigate hexagonal BC₂N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC₂N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.