Exploring dielectric properties in atomistic models of amorphous boron nitride

Galvani, Thomas; Hamze, Ali K.; Caputo, Laura; Kaya, Onurcan; Dubois, Simon M-M; Colombo, Luigi; Nguyen, Viet-Hung; Shin, Yongwoo; Shin, Hyeon-Jin; Charlier, Jean-Christophe; Roche, Stephan

doi:10.1088/2515-7639/ad4c06

Title: Exploring dielectric properties in atomistic models of amorphous boron nitride

Journal Article · 06 June 2024 · JPhys Materials

DOI: https://doi.org/10.1088/2515-7639/ad4c06 · OSTI ID:2371597

;

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 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.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2371597

Alternate ID(s):: OSTI ID: 2350847

Journal Information:: JPhys Materials, Journal Name: JPhys Materials Journal Issue: 3 Vol. 7; ISSN 2515-7639

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (56)

pyscal: A python module for structural analysis of atomic environments Menon, Sarath; Leines, Grisell; Rogal, Jutta Journal of Open Source Software, Vol. 4, Issue 43 https://doi.org/10.21105/joss.01824	journal	November 2019
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy Lu, Denghui; Wang, Han; Chen, Mohan Computer Physics Communications, Vol. 259 https://doi.org/10.1016/j.cpc.2020.107624	journal	February 2021
First-principles study of two- and one-dimensional honeycomb structures of boron nitride Topsakal, M.; Aktürk, E.; Ciraci, S. Physical Review B, Vol. 79, Issue 11 https://doi.org/10.1103/PhysRevB.79.115442	journal	March 2009
Wet-jet milling exfoliated hexagonal boron nitride as industrial anticorrosive pigment for polymeric coatings Molina-Garcia, Miguel Angel; Bellani, Sebastiano; Del Rio Castillo, Antonio Esau Journal of Physics: Materials, Vol. 6, Issue 3 https://doi.org/10.1088/2515-7639/acd0d8	journal	June 2023
Amorphous Boron Nitride: A Universal, Ultrathin Dielectric For 2D Nanoelectronics Glavin, Nicholas R.; Muratore, Christopher; Jespersen, Michael L. Advanced Functional Materials, Vol. 26, Issue 16 https://doi.org/10.1002/adfm.201505455	journal	March 2016
Dielectric response of molecules in empirical tight-binding theory Boykin, Timothy B.; Vogl, P. Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035202	journal	December 2001
Dielectric properties of hexagonal boron nitride and transition metal dichalcogenides: from monolayer to bulk Laturia, Akash; Van de Put, Maarten L.; Vandenberghe, William G. npj 2D Materials and Applications, Vol. 2, Issue 1 https://doi.org/10.1038/s41699-018-0050-x	journal	March 2018
Huge Excitonic Effects in Layered Hexagonal Boron Nitride Arnaud, B.; Lebègue, S.; Rabiller, P. Physical Review Letters, Vol. 96, Issue 2 https://doi.org/10.1103/PhysRevLett.96.026402	journal	January 2006
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Ultralow-dielectric-constant amorphous boron nitride Hong, Seokmo; Lee, Chang-Seok; Lee, Min-Hyun Nature, Vol. 582, Issue 7813 https://doi.org/10.1038/s41586-020-2375-9	journal	June 2020
The SIESTA method for ab initio order- N materials simulation Soler, José M.; Artacho, Emilio; Gale, Julian D. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/302	journal	March 2002
Interconnects for nanoscale MOSFET technology: a review Chaudhry, Amit Journal of Semiconductors, Vol. 34, Issue 6 https://doi.org/10.1088/1674-4926/34/6/066001	journal	June 2013
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Revealing the improved stability of amorphous boron-nitride upon carbon doping Kaya, Onurcan; Colombo, Luigi; Antidormi, Aleandro Nanoscale Horizons, Vol. 8, Issue 3 https://doi.org/10.1039/D2NH00520D	journal	January 2023
Impact of hydrogenation on the stability and mechanical properties of amorphous boron nitride Kaya, Onurcan; Colombo, Luigi; Antidormi, Aleandro Journal of Physics: Materials, Vol. 7, Issue 2 https://doi.org/10.1088/2515-7639/ad367b	journal	March 2024
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Simplified LCAO Method for the Periodic Potential Problem Slater, J. C.; Koster, G. F. Physical Review, Vol. 94, Issue 6 https://doi.org/10.1103/PhysRev.94.1498	journal	June 1954
Room temperature ammonia vapour detection on hBN flakes Matsoso, Boitumelo J.; Garcia-Martinez, Clara; Mongwe, Thomas H. Journal of Physics: Materials, Vol. 4, Issue 4 https://doi.org/10.1088/2515-7639/ac09d4	journal	June 2021
PECVD low and ultralow dielectric constant materials: From invention and research to products Grill, Alfred Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena, Vol. 34, Issue 2 https://doi.org/10.1116/1.4943049	journal	March 2016
Band tail states and the Anderson transition in amorphous silicon Drabold, D. A.; Dong, Jianjun Journal of Non-Crystalline Solids, Vol. 227-230 https://doi.org/10.1016/S0022-3093(98)00030-1	journal	May 1998
Growth and characterization of amorphous boron nitride dielectric films on Si via RF sputtering at room temperature Abbas, Qasim; Liang, Hongwei; Shi, Jianjun Materials Letters, Vol. 227 https://doi.org/10.1016/j.matlet.2018.05.099	journal	September 2018
Active learning of uniformly accurate interatomic potentials for materials simulation Zhang, Linfeng; Lin, De-Ye; Wang, Han Physical Review Materials, Vol. 3, Issue 2 https://doi.org/10.1103/PhysRevMaterials.3.023804	journal	February 2019
An Approximate Theory of Order in Alloys Cowley, J. M. Physical Review, Vol. 77, Issue 5 https://doi.org/10.1103/PhysRev.77.669	journal	March 1950
Quasiparticle band structure of bulk hexagonal boron nitride and related systems Blase, X.; Rubio, Angel; Louie, Steven G. Physical Review B, Vol. 51, Issue 11 https://doi.org/10.1103/PhysRevB.51.6868	journal	March 1995
Linear scaling quantum transport methodologies Fan, Zheyong; Garcia, José H.; Cummings, Aron W. Physics Reports, Vol. 903 https://doi.org/10.1016/j.physrep.2020.12.001	journal	April 2021
Tight-binding theory of molecules and solids Harrison, W. A. Pure and Applied Chemistry, Vol. 61, Issue 12 https://doi.org/10.1351/pac198961122161	journal	January 1989
Conductivity of Quasiperiodic Systems: A Numerical Study Roche, S.; Mayou, D. Physical Review Letters, Vol. 79, Issue 13 https://doi.org/10.1103/PhysRevLett.79.2518	journal	September 1997
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Geometrical optimization of multilevel interconnects using Cu and low-k dielectrics Streiter, R.; Geßner, T.; Wolf, H. Microelectronic Engineering, Vol. 33, Issue 1-4 https://doi.org/10.1016/S0167-9317(96)00074-3	journal	January 1997
Quantum transport by means of O ( N ) real-space methods Roche, Stephan Physical Review B, Vol. 59, Issue 3 https://doi.org/10.1103/PhysRevB.59.2284	journal	January 1999
Deep learning modeling strategy for material science: from natural materials to metamaterials Li, Wenwen; Chen, Pu; Xiong, Bo Journal of Physics: Materials, Vol. 5, Issue 1 https://doi.org/10.1088/2515-7639/ac5914	journal	March 2022
Transferable equivariant graph neural networks for the Hamiltonians of molecules and solids Zhong, Yang; Yu, Hongyu; Su, Mao npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-01130-4	journal	October 2023
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics Wang, Han; Zhang, Linfeng; Han, Jiequn Computer Physics Communications, Vol. 228 https://doi.org/10.1016/j.cpc.2018.03.016	journal	July 2018
DeePMD-kit v2: A software package for deep potential models Zeng, Jinzhe; Zhang, Duo; Lu, Denghui The Journal of Chemical Physics, Vol. 159, Issue 5 https://doi.org/10.1063/5.0155600	journal	August 2023
Ultralow‐ k Amorphous Boron Nitride Based on Hexagonal Ring Stacking Framework for 300 mm Silicon Technology Platform Lin, Cheng‐Ming; Hsu, Chuang‐Han; Huang, Wei‐Yu Advanced Materials Technologies, Vol. 7, Issue 10 https://doi.org/10.1002/admt.202200022	journal	May 2022
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons Bartók, Albert P.; Payne, Mike C.; Kondor, Risi Physical Review Letters, Vol. 104, Issue 13 https://doi.org/10.1103/PhysRevLett.104.136403	journal	April 2010
Dielectric response of Anderson and pseudogapped insulators Feigel’man, M. V.; Ivanov, D. A.; Cuevas, E. New Journal of Physics, Vol. 20, Issue 5 https://doi.org/10.1088/1367-2630/aac0d7	journal	May 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models Lu, Denghui; Jiang, Wanrun; Chen, Yixiao Journal of Chemical Theory and Computation, Vol. 18, Issue 9 https://doi.org/10.1021/acs.jctc.2c00102	journal	August 2022
Reliability challenges in CMOS technology: A manufacturing process perspective Teng, Qiao; Hu, Yongkang; Cheng, Ran Microelectronic Engineering, Vol. 281 https://doi.org/10.1016/j.mee.2023.112086	journal	September 2023
Tailoring amorphous boron nitride for high-performance two-dimensional electronics Chen, Cindy Y.; Sun, Zheng; Torsi, Riccardo Nature Communications, Vol. 15, Issue 1 https://doi.org/10.1038/s41467-024-48429-4	journal	May 2024
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Angle-resolved electron energy loss spectroscopy in hexagonal boron nitride Fossard, Frédéric; Sponza, Lorenzo; Schué, Léonard Physical Review B, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevB.96.115304	journal	September 2017
Process and Reliability of Air-Gap Cu Interconnect Using 90-nm Node Technology Noguchi, J.; Sato, K.; Konishi, N. IEEE Transactions on Electron Devices, Vol. 52, Issue 3 https://doi.org/10.1109/TED.2005.843886	journal	March 2005
Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation Li, He; Wang, Zun; Zou, Nianlong Nature Computational Science, Vol. 2, Issue 6 https://doi.org/10.1038/s43588-022-00265-6	journal	June 2022
Nanoporous SiCOH/CxHy dual phase films with an ultralow dielectric constant and a high Young's modulus Park, Jong-Min; Choi, Jong Kil; An, Cheng Jin Journal of Materials Chemistry C, Vol. 1, Issue 21 https://doi.org/10.1039/c3tc00587a	journal	January 2013
From DFT to machine learning: recent approaches to materials science–a review Schleder, Gabriel R.; Padilha, Antonio C. M.; Acosta, Carlos Mera Journal of Physics: Materials, Vol. 2, Issue 3 https://doi.org/10.1088/2515-7639/ab084b	journal	May 2019
Effect of porosity and pore size on dielectric constant of organosilicate based low-k films: An analytical approach Palov, Alexander P.; Voronina, Ekaterina N.; Rakhimova, Tatyana V. Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena, Vol. 34, Issue 4 https://doi.org/10.1116/1.4946838	journal	April 2016
Properties of amorphous boron nitride thin films Zedlitz, R.; Heintze, M.; Schubert, M. B. Journal of Non-Crystalline Solids, Vol. 198-200 https://doi.org/10.1016/0022-3093(95)00748-2	journal	May 1996
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Electromagnetic fields and dielectric response in empirical tight-binding theory Graf, M.; Vogl, P. Physical Review B, Vol. 51, Issue 8 https://doi.org/10.1103/PhysRevB.51.4940	journal	February 1995
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
Electromagnetic coupling and gauge invariance in the empirical tight-binding method Boykin, Timothy B.; Bowen, R. Chris; Klimeck, Gerhard Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245314	journal	June 2001
TBPLaS: A tight-binding package for large-scale simulation Li, Yunhai; Zhan, Zhen; Kuang, Xueheng Computer Physics Communications, Vol. 285 https://doi.org/10.1016/j.cpc.2022.108632	journal	April 2023

Similar Records

Valence and conduction band offsets at amorphous hexagonal boron nitride interfaces with silicon network dielectrics

Journal Article · 2014 · Applied Physics Letters · OSTI ID:22257054

Brockman, Justin; Bielefeld, Jeff; French, Marc; +5 more

Ultrathin quasi-2D amorphous carbon dielectric prepared from solution precursor for nanoelectronics

Journal Article · 2023 · Communications Engineering · OSTI ID:2246990

An, Fufei; Wang, Congjun; Pham, Viet Hung; +14 more

The influence of hydrogen on the chemical, mechanical, optical/electronic, and electrical transport properties of amorphous hydrogenated boron carbide

Journal Article · 2015 · Journal of Applied Physics · OSTI ID:22489535

Nordell, Bradley J.; Karki, Sudarshan; Nguyen, Thuong D.; +8 more

Title: Exploring dielectric properties in atomistic models of amorphous boron nitride

Citation Formats

References (56)

Similar Records

Related Subjects