Exploring Dielectric Properties in Models of Amorphous Boron Nitride
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arXiv
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| Autori principali: | , , , , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866929281421017088 |
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| author | Galvani, Thomas Hamze, Ali K. Caputo, Laura Kaya, Onurcan Dubois, Simon Colombo, Luigi Nguyen, Viet-Hung Shin, Yongwoo Shin, Hyeon-Jin Charlier, Jean-Christophe Roche, Stephan |
| author_facet | Galvani, Thomas Hamze, Ali K. Caputo, Laura Kaya, Onurcan Dubois, Simon Colombo, Luigi Nguyen, Viet-Hung Shin, Yongwoo Shin, Hyeon-Jin Charlier, Jean-Christophe Roche, Stephan |
| contents | We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about $10.000$ atoms) embedding varying concentrations of ${\rm sp^{1}, sp^{2}}$ and ${\rm sp^3}$ bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_11924 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Exploring Dielectric Properties in Models of Amorphous Boron Nitride Galvani, Thomas Hamze, Ali K. Caputo, Laura Kaya, Onurcan Dubois, Simon Colombo, Luigi Nguyen, Viet-Hung Shin, Yongwoo Shin, Hyeon-Jin Charlier, Jean-Christophe Roche, Stephan Materials Science Disordered Systems and Neural Networks We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about $10.000$ atoms) embedding varying concentrations of ${\rm sp^{1}, sp^{2}}$ and ${\rm sp^3}$ bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond. |
| title | Exploring Dielectric Properties in Models of Amorphous Boron Nitride |
| topic | Materials Science Disordered Systems and Neural Networks |
| url | https://arxiv.org/abs/2403.11924 |