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 publicationPhysics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30
Pages89-90
Number of pages2
DOIs
Publication statusPublished - 2011 Dec 1
Event30th International Conference on the Physics of Semiconductors, ICPS-30 - Seoul, Korea, Republic of
Duration: 2010 Jul 252010 Jul 30

Publication series

NameAIP Conference Proceedings
Volume1399
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

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

Keywords

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

ASJC Scopus subject areas

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

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