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Density functional simulations of silicon-containing point defects in diamond

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon, Dr Michael Shaw

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Abstract

Silicon impurities in diamond lead to the appearance of the well known system of 12 lines around 1.681 eV, thought to arise from the silicon-vacancy complex. This system is produced by various treatments suggestive of other silicon-related centers in the material. In order to elucidate possible structures of Si in diamond, we have performed first-principles calculations. We show that interstitial Si is unstable at growth temperatures, substitutional Si is most likely visible only by vibrational mode spectroscopy, and complexes of silicon with lattice vacancies are electrically, paramagnetically, and optically active. In addition, we report on Si-N and Si-H complexes in the context of doping and the KUL3 electron paramagnetic resonance center, respectively. © 2007 The American Physical Society.

Publication metadata

Author(s): Goss JP, Briddon PR, Shaw MJ

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2007

Volume: 76

Issue: 7

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.76.075204

DOI: 10.1103/PhysRevB.76.075204

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