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| Format: | Preprint |
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2025
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| Online-Zugang: | https://arxiv.org/abs/2510.10326 |
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| _version_ | 1866917006619443200 |
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| author | Kaya, Onurcan Deng, Qiushi Souvignet, Thomas Marichy, Catherine Journet, Catherine Cole, Ivan Roche, Stephan |
| author_facet | Kaya, Onurcan Deng, Qiushi Souvignet, Thomas Marichy, Catherine Journet, Catherine Cole, Ivan Roche, Stephan |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_10326 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Atomic-Scale Origins of Oxidation Resistance in Amorphous Boron Nitride Kaya, Onurcan Deng, Qiushi Souvignet, Thomas Marichy, Catherine Journet, Catherine Cole, Ivan Roche, Stephan Materials Science Computational Physics 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. |
| title | Atomic-Scale Origins of Oxidation Resistance in Amorphous Boron Nitride |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2510.10326 |