X-ray photoelectron spectroscopy for the boron impurities in silicon: A first-principles study

Jun Yamauchi, Yoshihide Yoshimoto

研究成果: Conference contribution

抄録

B 1s and Si 2s core levels, which correspond to the XPS spectra within a frozen-orbital approximation, are calculated for various defect models containing B atoms. The calculation is based on the density functional theory and the core levels are obtained using the ultrasoft pseudopotential and its multi-reference technique. The core level dependence on the cell size is evaluated with 64, 216, and 512 Si cubic supercell. In the 216 and 512 cell, the accuracy is about 0.1 eV. The core levels are fairly different for the boron atoms even with the same coordination number. For example, the 〈001〉 split B2 and the 3-fold B with hydrogen terminated vacancy both contains the 3-folded B atoms but shows large difference by 0.7 eV.

本文言語English
ホスト出版物のタイトルPhysics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30
ページ89-90
ページ数2
DOI
出版ステータスPublished - 2011 12 1
イベント30th International Conference on the Physics of Semiconductors, ICPS-30 - Seoul, Korea, Republic of
継続期間: 2010 7 252010 7 30

出版物シリーズ

名前AIP Conference Proceedings
1399
ISSN(印刷版)0094-243X
ISSN(電子版)1551-7616

Other

Other30th International Conference on the Physics of Semiconductors, ICPS-30
CountryKorea, Republic of
CitySeoul
Period10/7/2510/7/30

ASJC Scopus subject areas

  • Ecology, Evolution, Behavior and Systematics
  • Ecology
  • Plant Science
  • Physics and Astronomy(all)
  • Nature and Landscape Conservation

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