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Article 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 B-N molecular diffusion in metal. The interface growth behavior depends on the species of metal catalysts, and these simulation results well support experimental results.
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