Prediction of XPS spectra of silicon self-interstitials with the all-electron mixed-basis method

Takeshi Nishimatsu, Marcel Sluiter, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Yuzuru Sato, Masayasu Miyata, Masamitsu Uehara

Research output: Contribution to journalConference articlepeer-review

4 Citations (Scopus)

Abstract

Silicon self-interstitials have been investigated by local-density approximation-based ab initio all-electron calculations using a mixed-basis of atomic orbitals and planewaves for the wave functions. The results of the numerical calculations show that the bond-center, hexagonal, tetrahedral and split-〈110〉 interstitials have deeper characteristic 2p Kohn-Sham levels than those of perfect host silicon, but the split-〈001〉 interstitial does not. Hence, we predict that, within the frozen-orbital approximation, i.e., excluding the effect of electronic relaxation due to the ejected electron, the X-ray photoelectron spectroscopy spectra for the bond-center, hexagonal, tetrahedral and split-〈110〉 interstitials will have binding energies 0.4-1.1 eV higher than perfect host silicon.

Original languageEnglish
Pages (from-to)570-574
Number of pages5
JournalPhysica B: Condensed Matter
Volume340-342
DOIs
Publication statusPublished - 2003 Dec 31
EventProceedings of the 22nd International Conference on Defects in (ICDS-22) - Aarhus, Denmark
Duration: 2003 Jul 282003 Aug 1

Keywords

  • Ab initio
  • Amorphous silicon
  • Defect formation energy
  • X-ray photoelectron spectroscopy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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