Nitrogen overgrowth as a catalytic mechanism during diamond chemical vapour deposition
| Title: | Nitrogen overgrowth as a catalytic mechanism during diamond chemical vapour deposition |
|---|---|
| Authors: | Oberg, Lachlan M., Batzer, Marietta, Stacey, Alastair, Doherty, Marcus W. |
| Publication Year: | 2020 |
| Collection: | Condensed Matter Physics (Other) |
| Subject Terms: | Condensed Matter - Materials Science, Physics - Applied Physics |
| More Details: | Nitrogen is frequently included in chemical vapour deposition feed gases to accelerate diamond growth. While there is no consensus for an atomistic mechanism of this effect, existing studies have largely focused on the role of sub-surface nitrogen and nitrogen-based adsorbates. In this work, we demonstrate the catalytic effect of surface-embedded nitrogen in nucleating new layers of (100) diamond. To do so we develop a model of nitrogen overgrowth using density functional theory. Nucleation of new layers occurs through C insertion into a C--C surface dimer. However, we find that C insertion into a C--N dimer has substantially reduced energy requirements. In particular, the rate of the key dimer ring-opening and closing mechanism is increased 400-fold in the presence of nitrogen. Full incorporation of the substitutional nitrogen defect is then facilitated through charge transfer of an electron from the nitrogen lone pair to charge acceptors on the surface. This work provides a compelling mechanism for the role of surface-embedded nitrogen in enhancing (100) diamond growth through the nucleation of new layers. Furthermore, it demonstrates a pathway for substitutional nitrogen formation during chemical vapour deposition which can be extended to study the creation of technologically relevant nitrogen-based defects. Comment: main text: 19 pages, 9 figures supplementary: 10 pages, 10 figures |
| Document Type: | Working Paper |
| Access URL: | http://arxiv.org/abs/2011.04921 |
| Accession Number: | edsarx.2011.04921 |
| Database: | arXiv |
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| Items | – Name: Title Label: Title Group: Ti Data: Nitrogen overgrowth as a catalytic mechanism during diamond chemical vapour deposition – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Oberg%2C+Lachlan+M%2E%22">Oberg, Lachlan M.</searchLink><br /><searchLink fieldCode="AR" term="%22Batzer%2C+Marietta%22">Batzer, Marietta</searchLink><br /><searchLink fieldCode="AR" term="%22Stacey%2C+Alastair%22">Stacey, Alastair</searchLink><br /><searchLink fieldCode="AR" term="%22Doherty%2C+Marcus+W%2E%22">Doherty, Marcus W.</searchLink> – Name: DatePubCY Label: Publication Year Group: Date Data: 2020 – Name: Subset Label: Collection Group: HoldingsInfo Data: Condensed Matter<br />Physics (Other) – Name: Subject Label: Subject Terms Group: Su Data: <searchLink fieldCode="DE" term="%22Condensed+Matter+-+Materials+Science%22">Condensed Matter - Materials Science</searchLink><br /><searchLink fieldCode="DE" term="%22Physics+-+Applied+Physics%22">Physics - Applied Physics</searchLink> – Name: Abstract Label: Description Group: Ab Data: Nitrogen is frequently included in chemical vapour deposition feed gases to accelerate diamond growth. While there is no consensus for an atomistic mechanism of this effect, existing studies have largely focused on the role of sub-surface nitrogen and nitrogen-based adsorbates. In this work, we demonstrate the catalytic effect of surface-embedded nitrogen in nucleating new layers of (100) diamond. To do so we develop a model of nitrogen overgrowth using density functional theory. Nucleation of new layers occurs through C insertion into a C--C surface dimer. However, we find that C insertion into a C--N dimer has substantially reduced energy requirements. In particular, the rate of the key dimer ring-opening and closing mechanism is increased 400-fold in the presence of nitrogen. Full incorporation of the substitutional nitrogen defect is then facilitated through charge transfer of an electron from the nitrogen lone pair to charge acceptors on the surface. This work provides a compelling mechanism for the role of surface-embedded nitrogen in enhancing (100) diamond growth through the nucleation of new layers. Furthermore, it demonstrates a pathway for substitutional nitrogen formation during chemical vapour deposition which can be extended to study the creation of technologically relevant nitrogen-based defects.<br />Comment: main text: 19 pages, 9 figures supplementary: 10 pages, 10 figures – Name: TypeDocument Label: Document Type Group: TypDoc Data: Working Paper – Name: URL Label: Access URL Group: URL Data: <link linkTarget="URL" linkTerm="http://arxiv.org/abs/2011.04921" linkWindow="_blank">http://arxiv.org/abs/2011.04921</link> – Name: AN Label: Accession Number Group: ID Data: edsarx.2011.04921 |
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| RecordInfo | BibRecord: BibEntity: Subjects: – SubjectFull: Condensed Matter - Materials Science Type: general – SubjectFull: Physics - Applied Physics Type: general Titles: – TitleFull: Nitrogen overgrowth as a catalytic mechanism during diamond chemical vapour deposition Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Oberg, Lachlan M. – PersonEntity: Name: NameFull: Batzer, Marietta – PersonEntity: Name: NameFull: Stacey, Alastair – PersonEntity: Name: NameFull: Doherty, Marcus W. IsPartOfRelationships: – BibEntity: Dates: – D: 10 M: 11 Type: published Y: 2020 |
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