Exploring Dielectric Properties in Models of Amorphous Boron Nitride
arxiv(2024)
摘要
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 sp^1, sp^2 and 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.
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