The Temperature Dependence of the Hexagonal Boron Nitride Oxidation Resistance, Insights from First−Principle Computations

Abstract

In this work, we studied the oxidation stability of h−BN by investigating different variants of its modification by −OH, −O− and −O−O− groups using an atomistic thermodynamics approach. We showed that up to temperatures of ~1700 K, oxygen is deposited on the surface of hexagonal boron nitride without dissociation, in the form of peroxide. Only at higher temperatures, oxygen tends to be incorporated into the lattice of hexagonal boron nitride, except in the presence of defects Nv, when the embedding occurs at all temperatures. Finally, the electronic and magnetic properties of the oxidized h−BN were studied.

Keywords

• boron nitride
• oxidation
• BNO
• DFT calculations