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The substitutional boron-vacancy Bs V complex in silicon is investigated using the local density functional theory. These theoretical results give an explanation of the experimentally reported, well established metastability of the boron-related defect observed in p -type silicon irradiated at low temperature and of the two hole transitions that are observed to be associated with one of the configurations of the metastable defect. Bs V is found to have several stable configurations, depending on charge state. In the positive charge state the second nearest neighbor configuration with C1 symmetry is almost degenerate with the second nearest neighbor configuration that has C1h symmetry since the bond reconstruction is weakened by the removal of electrons from the center. A third nearest neighbor configuration of Bs V has the lowest energy in the negative charge state. An assignment of the three energy levels associated with Bs V is made. The experimentally observed Ev +0.31 eV and Ev +0.37 eV levels are related to the donor levels of second nearest neighbor Bs V with C1 and C1h symmetry respectively. The observed Ev +0.11 eV level is assigned to the vertical donor level of the third nearest neighbor configuration. The boron-divacancy complex Bs V2 is also studied and is found to be stable with a binding energy between V2 and Bs of around 0.2 eV. Its energy levels lie close to those of the V2. However, the defect is likely to be an important defect only in heavily doped material. © 2005 The American Physical Society.
Author(s): Adey J, Jones R, Palmer DW, Briddon PR, Oberg S
Publication type: Article
Publication status: Published
Journal: Physical Review B - Condensed Matter and Materials Physics
Year: 2005
Volume: 71
Issue: 16
Pages: 1-6
Print publication date: 01/01/2005
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
URL: http://dx.doi.org/10.1103/PhysRevB.71.165211
DOI: 10.1103/PhysRevB.71.165211
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