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- W2058574391 abstract "The substitutional boron-vacancy ${mathrm{B}}_{s}mathrm{V}$ 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. ${mathrm{B}}_{s}mathrm{V}$ 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 ${mathrm{B}}_{s}mathrm{V}$ has the lowest energy in the negative charge state. An assignment of the three energy levels associated with ${mathrm{B}}_{s}mathrm{V}$ is made. The experimentally observed ${E}_{v}+0.31phantom{rule{0.3em}{0ex}}mathrm{eV}$ and ${E}_{v}+0.37phantom{rule{0.3em}{0ex}}mathrm{eV}$ levels are related to the donor levels of second nearest neighbor ${mathrm{B}}_{s}mathrm{V}$ with ${C}_{1}$ and ${C}_{1h}$ symmetry respectively. The observed ${E}_{v}+0.11phantom{rule{0.3em}{0ex}}mathrm{eV}$ level is assigned to the vertical donor level of the third nearest neighbor configuration. The boron-divacancy complex ${mathrm{B}}_{s}{mathrm{V}}_{2}$ is also studied and is found to be stable with a binding energy between ${mathrm{V}}_{2}$ and ${mathrm{B}}_{s}$ of around $0.2phantom{rule{0.3em}{0ex}}mathrm{eV}$. Its energy levels lie close to those of the ${mathrm{V}}_{2}$. However, the defect is likely to be an important defect only in heavily doped material." @default.
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- W2058574391 date "2005-04-26" @default.
- W2058574391 modified "2023-10-02" @default.
- W2058574391 title "Theory of boron-vacancy complexes in silicon" @default.
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- W2058574391 doi "https://doi.org/10.1103/physrevb.71.165211" @default.
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