Abstract
Because of the low solubility of N atoms in metals, hexagonal boron nitride (h-BN) growth has explained by surface reaction on metal rather than by penetration/precipitation of B and N atoms in metal. Here, we present an impressive pathway of h-BN formation at the interface between Ni and oxide substrate based on B-N molecular diffusion into Ni through individual atomic vacancies. First-principles calculations confirmed the formation energies of the h-BN layers on and under the metal and the probability of BN molecular diffusion in metal. The interface growth behavior depends on the species of metal catalysts, and these simulation results well support experimental results.