Vibrational properties of two boron atoms in silicon

Jun Yamauchi, Nobutoshi Aoki, Ichiro Mizushima

研究成果: Article査読

14 被引用数 (Scopus)


We systematically investigated the vibrational properties and total energy of defects containing two boron atoms in Si by a first-principles calculation. Our calculations were performed for six configurations with two substitutional B atoms, including up to the fifth-nearest neighbors, which are found to be electrically active, and for the ⟨001⟩ B2 cluster. The total energy calculation reveals that two substitutional boron atoms prefer configurations remote from each other because of tensile stress. Comparing calculated IR frequencies and isotope shifts with experimental ones, we found that the previous interpretation is inadequate for the vibrational modes of the first-nearest-neighbor B2 cluster. Furthermore, it is shown that the theoretical IR peaks of ⟨001⟩ B2 give a reasonable explanation for the experimental ones whose origin has not been clarified for more than 30 years. Thus the existence of ⟨001⟩ B2 is confirmed with respect to the atomic structure. We further calculated the electronic structure of ⟨001⟩ B2, and found it to be consistent with near-edge x-ray absorption fine-structure spectroscopy data.

ジャーナルPhysical Review B - Condensed Matter and Materials Physics
出版ステータスPublished - 2001 1月 25

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学


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