Phys. Rev. B 61, 12594–12597 (2000)Identification of the hexavacancy in silicon with the B804 optical centerReceived 15 June 1999; revised 24 January 2000; published in the issue dated 15 May 2000 The ring hexavacancy (V6) has been found by previous theoretical modeling to be a particularly stable defect, but it has not been identified with any observed center to date. Here, we use ab initio calculations to derive the structure and properties of two forms of V6H2 and identify these defects with the trigonal optical centers B41 and B711, which are known to contain two hydrogen atoms in equivalent and inequivalent sites, respectively. It follows from the calculations that V6 should also be optically active and we identify it with the B804 (J line) center. This allows us to place the acceptor level of V6 at Ec-0.04 eV. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.61.12594
DOI:
10.1103/PhysRevB.61.12594
PACS:
61.72.Bb, 61.72.Ji, 71.55.Cn
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