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Neutral supercells for charged impurities by explicit acceptor/donor compensation − Defects in diamond
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0001-9361-9918
Division of Solar Cell Technology, Department of Materials Science and Engineering, Uppsala University, Uppsala 75237 Sweden.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-0292-1159
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-3455-2877
2025 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 250, article id 113685Article in journal (Refereed) Published
Abstract [en]

When investigating charged defects in semiconductors or insulators, the traditional method to render them charged is by adding/removing electrons to/from the supercell. However, this method can be problematic due to the necessity to include an artificial jellium counter-charge. Herein, we investigate an alternative approach to charging – using explicit compensating donors/acceptors, in the form of substitutional atoms with suitable valence. This method yields pairs of charged defects in neutral supercells, thereby eliminating the need for jellium altogether. We test the method for a collection of model systems consisting of charge-compensated point defects in diamond (NV/SiV-centers, substitutional nitrogen/phosphorous/oxygen/sulfur donors, and substitutional boron/beryllium acceptors). We report the resulting charges, local geometries, spin densities, Kohn-Sham energy levels, and electronic transition energies for selected defect pairs and compare them with those for the individual defects in charged supercells. We find that charging by explicit donors/acceptors works well if properly designed but interpretation of the results can be challenging. We advocate for the cautious use of this approach to complement traditional charge correction schemes and to analyze the charge-compensation mechanisms occurring in actuality.

Place, publisher, year, edition, pages
Elsevier B.V. , 2025. Vol. 250, article id 113685
Keywords [en]
Charge compensation, NV-center, SiV-center, ab initio, Jellium counter-charge, Defect pairs
National Category
Computational Mathematics Physical Sciences
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-111581DOI: 10.1016/j.commatsci.2025.113685Scopus ID: 2-s2.0-85215837041OAI: oai:DiVA.org:ltu-111581DiVA, id: diva2:1936318
Funder
Knut and Alice Wallenberg FoundationThe Kempe FoundationsSwedish Research Council, 621-2012-3999Carl Tryggers foundation , CTS 13-243; CTS 14-269
Note

Validerad;2025;Nivå 2;2025-02-10 (u5);

Full text license: CC BY 4.0;

Available from: 2025-02-10 Created: 2025-02-10 Last updated: 2025-02-10Bibliographically approved

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Löfgren, RobinÖberg, SvenLarsson, J. Andreas

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CiteExportLink to record
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