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Theory of boron-vacancy complexes in silicon

Lookup NU author(s): Richard Jones, Professor Patrick Briddon


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The substitutional boron-vacancy BsV 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. BsV is found to have several stable configurations, depending on charge state. In the positive charge state the second nearest neighbor configuration with C-1 symmetry is almost degenerate with the second nearest neighbor configuration that has C-1h symmetry since the bond reconstruction is weakened by the removal of electrons from the center. A third nearest neighbor configuration of BsV has the lowest energy in the negative charge state. An assignment of the three energy levels associated with BsV is made. The experimentally observed E-v+0.31 eV and E-v+0.37 eV levels are related to the donor levels of second nearest neighbor BsV with C-1 and C-1h symmetry respectively. The observed E-v+0.11 eV level is assigned to the vertical donor level of the third nearest neighbor configuration. The boron-divacancy complex BsV2 is also studied and is found to be stable with a binding energy between V-2 and B-s of around 0.2 eV. Its energy levels lie close to those of the V-2. However, the defect is likely to be an important defect only in heavily doped material.

Publication metadata

Author(s): Adey J, Jones R, Palmer DW, Briddon PR, Oberg S

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2005

Volume: 71

Issue: 16

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.71.165211


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