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

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.

• Publication year

  2023

• Venue

  Nanomaterials

• Publication date

  2023-03-01

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.3390/nano13061041PMID 36985935PMCID 10056837
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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