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Density functional theory study of iron defects in diamond

Lookup NU author(s): Dr Modhi Alshahrani, Professor Jon Goss, Professor Patrick Briddon, Dr Mark Rayson, Dr Chloe Peaker

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Abstract

© 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.

Publication metadata

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

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

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