Exploring dielectric properties in atomistic models of amorphous boron nitride
Galvani, Thomas (Institut Català de Nanociència i Nanotecnologia)
Hamze, Ali K. (Samsung Semiconductor Inc.)
Caputo, Laura (Université catholique de Louvain)
Kaya, Onurcan (Universitat Autònoma de Barcelona. Departament d'Enginyeria Electrònica)
Dubois, Simon M.M. (Université catholique de Louvain)
Colombo, Luigi (CNMC)
Nguyen, Viet-Hung (Université catholique de Louvain)
Shin, Yongwoo (Samsung Semiconductor Inc.)
Shin, Hyeon-Jin (Gwangju Institute of Science and Technology)
Charlier, Jean Christophe (Université catholique de Louvain)
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)

Date:	2024
Abstract:	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, sp and sp 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.
Grants:	Agencia Estatal de Investigación PCI2021-122092-2A Agencia Estatal de Investigación PID2022-138283NB-I00 Agencia Estatal de Investigación PCI2021-122092-2 European Commission 956923 European Commission 101034328 Agencia Estatal de Investigación PID2019-106684GB-I00 Agència de Gestió d'Ajuts Universitaris i de Recerca 2021/SGR-00997
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Published in:	JPhys materials, Vol. 7, Issue 3 (June 2024) , art. 35003, ISSN 2515-7639

DOI: 10.1088/2515-7639/ad4c06

20 p, 6.5 MB

The record appears in these collections:
Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles