Kaya, OnurcanKim, HyeongjoonKim, ByeongkyuGalvani, ThomasColombo, LuigiLanza, MarioShin, Hyeon JinCole, IvanShin, Hyeon SukRoche, Stephan2026-06-112026-06-11ORCID:/0000-0001-6582-1457/work/217149545https://hdl.handle.net/1885/733810540This study focuses on amorphous boron nitride (α-BN) as a novel diffusion barrier for advanced semiconductor technology, particularly addressing the critical challenge of copper diffusion in back-end-of-line (BEOL) interconnects. Owing to its ultralow dielectric constant and robust barrier properties, α-BN is examined as an alternative to conventional low-k dielectrics. The investigation primarily employs theoretical modelling, using a Gaussian approximation potential, to simulate and understand the atomic-level interactions. This machine-learning-based potential enables realistic simulations of amorphous α-BN structures and allows us to examine how different film morphologies affect barrier performance. Furthermore, we studied the electronic and optical properties of the films using a simple Tight-Binding model. In addition to the theoretical work, we performed copper diffusion experiments through PECVD-grown α-BN on Si substrates. Theoretical and experimental results indicate that α-BN films can suppress Cu diffusion at nanometre thicknesses. Together, molecular dynamics simulations based on a machine-learned interatomic potential and PECVD experiments support the use of α-BN as a Cu diffusion barrier for BEOL interconnects.This project has been supported by Samsung Advanced Institute of Technology and is conducted under the REDI Program, a project that has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034328. This paper reflects only the author’s view and the Research Executive Agency is not responsible for any use that may be made of the information it contains. This work was supported by Institute for Basic Science (IBS-R036-D1), Republic of Korea. ICN2 acknowledges the Grant PCI2021-122092-2A funded by MCIN/AEI/10.13039/501100011033 and by the ‘European Union NextGenerationEU/PRTR’. S R is also supported by MICIN with European funds NextGenerationEU (PRTRC17.I1) funded by Generalitat de Catalunya and by 2021 SGR 00997. H - J S acknowledges support from the National Research Foundation of Korea (NRF) Grant funded by the Korea government Ministry of Science and ICT (RS-2024-00352458). Simulations were performed at the Texas Advanced Computing Center (TACC) at The University of Texas at Austin and the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, supported by the U.S. DOE, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.enPublisher Copyright: © 2025 IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved.amorphous boron nitrideamorphous materialscopper interconnectCu diffusion barriersGaussian approximation potentialsmolecular dynamicsultralow dielectric constant materials202610.1088/2053-1583/ae2521105031569091