Energetic stability of B–C–N monolayer

We investigate the relative stability of several BCN structures with 32-atoms unit cell using first-principles calculations. The compounds have the topology of a graphite layer with carbon, nitrogen or boron atoms on each site. Our results indicated that formation energy of island-like configurations is comparable to the strip-like pattern. We also find compounds that have the same number of B–N and C–N bonds present different energetic stability. In addition, we showed that C–N is favored over C–B bonds.