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

Jun Yamauchi, Yoshihide Yoshimoto

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages89-90
Number of pages2
Volume1399
DOIs
Publication statusPublished - 2011
Event30th International Conference on the Physics of Semiconductors, ICPS-30 - Seoul, Korea, Republic of
Duration: 2010 Jul 252010 Jul 30

Other

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

Fingerprint

boron
photoelectron spectroscopy
impurities
silicon
x rays
atoms
cells
coordination number
pseudopotentials
density functional theory
orbitals
defects
hydrogen
approximation

Keywords

  • Boron
  • density functional calculation
  • impurity
  • Silicon
  • XPS

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

X-ray photoelectron spectroscopy for the boron impurities in silicon : A first-principles study. / Yamauchi, Jun; Yoshimoto, Yoshihide.

AIP Conference Proceedings. Vol. 1399 2011. p. 89-90.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Yamauchi, J & Yoshimoto, Y 2011, X-ray photoelectron spectroscopy for the boron impurities in silicon: A first-principles study. in AIP Conference Proceedings. vol. 1399, pp. 89-90, 30th International Conference on the Physics of Semiconductors, ICPS-30, Seoul, Korea, Republic of, 10/7/25. https://doi.org/10.1063/1.3666271
Yamauchi, Jun ; Yoshimoto, Yoshihide. / X-ray photoelectron spectroscopy for the boron impurities in silicon : A first-principles study. AIP Conference Proceedings. Vol. 1399 2011. pp. 89-90
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AB - 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.

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