Defect states of substitutional oxygen in diamond

A. Gali, J. E. Lowther, P. Deák

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Different charged forms of substitutional oxygen in diamond are examined using ab initio plane-wave pseudopotential calculations. The results show that two defect levels are associated with substitutional oxygen and that the charged form of the defect depends sensitively on the Fermi level. One of the defect states lies well in the energy gap and the other is located near the conduction band edge. The positively charged form of the oxygen defect is suggested to be responsible for an optical absorption band occurring at 2.6 eV. It is shown that oxygen in the lattice vacancy exhibits an amphoteric behaviour in diamond.

Original languageEnglish
Pages (from-to)11607-11613
Number of pages7
JournalJournal of Physics Condensed Matter
Volume13
Issue number50
DOIs
Publication statusPublished - Dec 17 2001

Fingerprint

Diamond
Diamonds
diamonds
Oxygen
Defects
defects
oxygen
Fermi level
Conduction bands
Crystal lattices
Light absorption
pseudopotentials
Vacancies
Absorption spectra
conduction bands
Energy gap
plane waves
optical absorption
absorption spectra

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Defect states of substitutional oxygen in diamond. / Gali, A.; Lowther, J. E.; Deák, P.

In: Journal of Physics Condensed Matter, Vol. 13, No. 50, 17.12.2001, p. 11607-11613.

Research output: Contribution to journalArticle

Gali, A. ; Lowther, J. E. ; Deák, P. / Defect states of substitutional oxygen in diamond. In: Journal of Physics Condensed Matter. 2001 ; Vol. 13, No. 50. pp. 11607-11613.
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