The CiOi(SiI)2 defect in silicon: Density functional theory calculations

S. R G Christopoulos, E. N. Sgourou, T. Angeletos, R. V. Vovk, A. Chroneos, C. A. Londos

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)
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Carbon–oxygen-self-interstitial defects in silicon (Si) are technologically important as they can impact the operation of devices through the concentration of intrinsic point defects. In irradiated Si the CiOi defect attracts self-interstitials (SiI’s) and leads to the formation of the CiOi(SiI). Experimental studies have determined that annealing at 150 °C results in the capturing of more SiI’s leading to the formation of the CiOi(SiI)2 defect. Recent experimental studies proposed that the CiOi(SiI)2 defect is bistable and considered possible configurations. In the present study we aim to clarify the structure of the CiOi(SiI)2 defect and use density functional theory calculations to gain insights on the formation and stability of the CiOi(SiI)2 defect in Si. It is calculated that two configurations are energetically favourable differing in energy by only 0.19 eV.

Original languageEnglish
Pages (from-to)10295-10297
Number of pages3
JournalJournal of Materials Science: Materials in Electronics
Issue number14
Early online date5 Apr 2017
Publication statusPublished - Jul 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Electrical and Electronic Engineering


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