First-principles X-ray photoelectron spectroscopy binding energy shift calculation for boron and aluminum defects in 3C-silicon carbide

Naoki Matsushima, Jun Yamauchi

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We systematically investigated the core-level X-ray photoelectron spectroscopy (XPS) binding energy shifts of B 1s and Al 2p and formation energies for defects including boron and aluminum in 3C-silicon carbide (SiC) by first-principles calculation. We analyzed the relation between the XPS binding energy shift and defect states and found that the defects with localized electrons in the band gap or energy gap in the valence band have larger XPS relaxation energies (XPSREs) than those without localized electrons. In contrast, spread electrons and electrons localized away from the core hole hardly affect the XPSREs. Further, we analyzed the dependence on crystal matrices, that is, elemental and compound semiconductors, on XPS spectra by comparing the XPS spectra of Si and 3C-SiC. Although the variation of the local potential in 3C-SiC is larger than that in Si, the variations of their relaxation energies are comparable.

Original languageEnglish
Article number031001
JournalJapanese journal of applied physics
Volume58
Issue number3
DOIs
Publication statusPublished - 2019 Mar 1

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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