Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
First-principles studies of the effect of (001) surface terminations on the electronic properties of the negatively charged nitrogen-vacancy defect in diamond
School of Engineering, Mathematics and Physical Sciences, University of Exeter.
School of Engineering, Mathematics and Physical Sciences, University of Exeter.
School of Engineering, Mathematics and Physical Sciences, University of Exeter.
School of Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne.
Show others and affiliations
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 4Article in journal (Refereed) Published
Abstract [en]

Density functional calculations have been carried out on (001)-orientated slabs of diamond with different surface terminations. A negatively charged nitrogen-vacancy defect (NV-) is placed in the middle of the slab approximately 1 nm from each surface and the effect of the surface on the internal optical transition in NV- investigated. The calculations show that the chemical nature of the surface is important. We find that although the clean surface does not lead to charge transfer between the defect and the surface, there is a splitting of the empty excited state, the final state in optical absorption, arising from a strong hybridization of the surface and defect bands. This leads to a broadening of the 1.945-eV transition of the NV- defect. OH- and F-terminated surfaces have no surface states in the band gap and again charge transfer between the defect and surface does not occur. The splitting of the e levels responsible for the optical transitions for OH or F termination is similar to that found in periodic boundary condition simulations for bulk diamond where the defects are separated by 1 nm, and thus the calculations show that hydroxylated or fluorinated surfaces give favorable optical properties.

Place, publisher, year, edition, pages
2012. Vol. 86, no 4
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-3521DOI: 10.1103/PhysRevB.86.045313ISI: 000306411700011Scopus ID: 2-s2.0-84864606306Local ID: 158ddc05-1fdf-4c0a-9fc4-d03a1fda511dOAI: oai:DiVA.org:ltu-3521DiVA, id: diva2:976379
Note
Validerad; 2012; Bibliografisk uppgift: Article Number: 045313 ; 20120807 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Rayson, MarkÖberg, Sven

Search in DiVA

By author/editor
Rayson, MarkÖberg, Sven
By organisation
Mathematical Science
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Computational Mathematics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 31 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf