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Lookup NU author(s): Dr Modhi Alshahrani, Professor Jon Goss, Professor Patrick Briddon, Dr Mark Rayson, Dr Chloe Peaker
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
© 2024Diamond is known to incorporate a range of impurities, either during growth or subsequently by diffusion or implantation. Transition metals, such as Co and Ni, are known to form point defects in high-temperature–high-pressure growth from the solvent-catalyst, but other transition metal species present in the environment during growth appear not to become incorporated in a way that can be detected as stable, grown-in centres, although there is some experimental evidence that Fe might be incorporated in defect complexes, and any impurity might be added by implantation. In this report, we present the results of first principles simulations of Fe-containing defect centres, including the complexes with native defects and other common impurities. We find that interstitial Fe is unstable, but substitional Fe along with its complexes with other defects provide a wide range of observable properties. In particular, complexes with vacancies show interesting electronic structures that might be suited to defect-based applications including single-photon sources and magnetometry.
Author(s): Alshahrani MD, Goss JP, Briddon PR, Rayson MJ, Peaker CV
Publication type: Article
Publication status: Published
Journal: Diamond and Related Materials
Year: 2024
Volume: 148
Print publication date: 01/10/2024
Online publication date: 29/06/2024
Acceptance date: 22/06/2024
Date deposited: 05/09/2024
ISSN (print): 0925-9635
ISSN (electronic): 1879-0062
Publisher: Elsevier Ltd
URL: https://doi.org/10.1016/j.diamond.2024.111332
DOI: 10.1016/j.diamond.2024.111332
ePrints DOI: 10.57711/z5bp-hf09
Data Access Statement: Data will be made available on request.
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