Atomic-Scale Origins of Oxidation Resistance in Amorphous Boron Nitride
Abstract
Amorphous boron nitride (\textrm{α}-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{α}-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{α}-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{α}-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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BibTeX
@misc{kaya2026atomicscale,
title = {{Atomic-Scale Origins of Oxidation Resistance in Amorphous Boron Nitride}},
author = {Onurcan Kaya and Qiushi Deng and Thomas Souvignet and Catherine Marichy and Catherine Journet and Ivan Cole and Stephan Roche},
howpublished = {HAL},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2510.10326},
eprint = {2510.10326},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05842550v1},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Atomic-Scale Origins of Oxidation Resistance in Amorphous Boron Nitride
AU - Onurcan Kaya
AU - Qiushi Deng
AU - Thomas Souvignet
AU - Catherine Marichy
AU - Catherine Journet
AU - Ivan Cole
AU - Stephan Roche
PY - 2026
DA - 2026/10/28
PB - HAL
DO - 10.48550/arxiv.2510.10326
UR - https://hal.science/hal-05842550v1
AB - Amorphous boron nitride (\textrm{α}-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{α}-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{α}-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{α}-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.
ER -