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arXiv · 2510.10326

Atomic-Scale Origins of Oxidation Resistance in Amorphous Boron Nitride

Onurcan Kaya·Qiushi Deng·Thomas Souvignet·Catherine Marichy·Catherine Journet·Ivan Cole·Stephan Roche
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Abstract

Amorphous boron nitride (\textrm{$\alpha$}-BN) is a promising ultrathin barrier for nanoelectronics, yet the atomistic mechanisms governing its chemical stability remain poorly understood. Here, we investigate the structure-property relationship that dictates the oxidation of \textrm{$\alpha$}-BN using a combination of machine-learning molecular dynamics simulations and angle-resolved X-ray photoelectron spectroscopy. The simulations reveal that the film structure, controlled by synthesis conditions, is the critical factor determining oxidation resistance. Dense, chemically ordered networks with a high fraction of B-N bonds effectively resist oxidation by confining it to the surface, whereas porous, defect-rich structures with abundant homonuclear B-B and N-N bonds permit oxygen penetration and undergo extensive bulk degradation. These computational findings are consistent with experimental trends observed in \textrm{$\alpha$}-BN films grown by chemical vapour deposition. XPS analysis shows that a film grown at a higher temperature develops a more ordered structure with a B/N ratio nearer to stoichiometric and exhibits superior resistance to surface oxidation compared to its more defective, lower-temperature counterpart. Together, these results demonstrate that the oxidation resistance of \textrm{$\alpha$}-BN is a tunable property directly linked to its atomic-scale morphology, providing a clear framework for engineering chemically robust dielectric barriers for future nanoelectronic applications.

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Onurcan Kaya, Qiushi Deng, Thomas Souvignet, Catherine Marichy, Catherine Journet, Ivan Cole, Stephan Roche. 2025-10-11. Atomic-Scale Origins of Oxidation Resistance in Amorphous Boron Nitride. https://arxiv.org/abs/2510.10326

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