Identification of chalcogen defects in silicon.

Beeler F., Scheffler M., Jepsen O., Gunnarsson O.

It is shown how self-consistent total-energy calculations can be used to identify the position of defects in semiconductors. Despite intensive experimental research on S, Se and Te point defects in Si, it has remained unclear whether these impurities occupy substitutional or Td-interstitial sites. These Green-function total-energy calculations show that the substitutional site is favored by several eV and therefore the stable defect position is identified as substitutional. The formation energies of distant defect pairs consisting of a substitutional chalcogen and a Si self-interstitial are also considered and the reaction where the two constituents change places has been studied.

Microscopic Identification of Electronic Defects in Semiconductors Editor(s): Johnson, N.M.; Bishop, S.G.; Watkins, G.D. Pittsburgh, PA, USA: Mater. Res. Soc, 1985. p.117-21 of xv+604 pp. 16 refs. Conference: San Francisco, CA, USA, 15-18 April 1985 Sponsor(s): Mater. Res. Soc ISBN: 0-931837-11-1.

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