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Theory of boron-vacancy complexes in silicon
School of Physics, University of Exeter.
School of Physics, University of Exeter.
School of Natural Science, University of Newcastle upon Tyne.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 71, no 16, p. 165211-Article in journal (Refereed) Published
Abstract [en]

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 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 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 Ev+0.31 eV and Ev+0.37 eV levels are related to the donor levels of second nearest neighbor BsV 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 BsV2 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.

Place, publisher, year, edition, pages
2005. Vol. 71, no 16, p. 165211-
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-6044DOI: 10.1103/PhysRevB.71.165211ISI: 000228763100050Scopus ID: 2-s2.0-28644435140Local ID: 43cb8570-bd01-11db-9be7-000ea68e967bOAI: oai:DiVA.org:ltu-6044DiVA, id: diva2:978920
Note
Validerad; 2005; 20070215 (kani)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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