Exploring Dielectric Properties in Models of Amorphous Boron Nitride
| Autor: | 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 |
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| Rok vydání: | 2024 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | 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. Comment: 27 pages, 10 figures |
| Databáze: | arXiv |
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