NATO ARW, 'The Early Stages of Oxygen Precipitation in Silicon', March 1996, Exeter. Kluwers Academic Press.

Oxygen-carbon, oxygen-nitrogen and oxygen-dimer defects in silicon

C. P. Ewels, R. Jones,

Department of Physics, University of Exeter, Exeter, EX4 4QL, UK.

S. Öberg

Department of Mathematics, University of Luleå, Luleå, S95187, Sweden.

Abstract

An ab initio local density functional cluster method, AIMPRO, is used to examine a variety of oxygen related point defects in silicon. In particular results are given for X-O_n complexes where X is interstitial C, N or O. For n = 2, the first defect, C--O₂ has been assigned to the P-centre giving a PL line at 0.767 eV and seen in Cz-Si annealed around 450^oC. The second, N-O₂, has properties consistent with a nitrogen related shallow thermal donor. We have also found that a (C-H)O_2i defect has very similar electronic properties, and this implies that shallow thermal donors do not have a unique composition. The structure and migration energy of the oxygen dimer is considered and the dimer is found to migrate very much faster than a single oxygen atom.

Keywords: ab initio theory, silicon, oxygen, shallow thermal donor, carbon, nitrogen, dimer, P-line, defect.

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