Revealing the improved stability of amorphous boron-nitride upon carbon doping
We report on a large improvement of the thermal stability and mechanical properties of amorphous boron-nitride upon carbon doping. By generating versatile force fields using first-principles and machine learning simulations, we investigate the structural properties of amorphous boron-nitride with va...
| Autores: | , , , , |
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| Formato: | artículo |
| Fecha de publicación: | 2022 |
| País: | España |
| Recursos: | Universitat Autònoma de Barcelona |
| Repositorio: | Dipòsit Digital de Documents de la UAB |
| Idioma: | inglés |
| OAI Identifier: | oai:ddd.uab.cat:273651 |
| Acesso em linha: | https://ddd.uab.cat/record/273651 https://dx.doi.org/urn:doi:10.1039/d2nh00520d |
| Access Level: | acceso abierto |
| Palavra-chave: | Amorphous boron nitride Barrier dielectrics Carbon doping Conductive diffusion barrier First principles Forcefields Growth conditions Learning simulation Machine-learning Young modulus |
| Resumo: | We report on a large improvement of the thermal stability and mechanical properties of amorphous boron-nitride upon carbon doping. By generating versatile force fields using first-principles and machine learning simulations, we investigate the structural properties of amorphous boron-nitride with varying contents of carbon (from a few percent to 40 at%). We found that for 20 at% of carbon, the sp/sp ratio reaches a maximum with a negligible graphitisation effect, resulting in an improvement of the thermal stability by up to 20% while the bulk Young's modulus increases by about 30%. These results provide a guide to experimentalists and engineers to further tailor the growth conditions of BN-based compounds as non-conductive diffusion barriers and ultralow dielectric coefficient materials for a number of applications including interconnect technology. |
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