First-principles calculation of X-ray photoelectron spectroscopy binding energy shift for nitrogen and phosphorus defects in 3C-silicon carbide

Naoki Matsushima, Jun Yamauchi

Research output: Contribution to journalArticle

Abstract

We systematically investigated the formation energies and the core-level X-ray photoelectron spectroscopy binding energy (XPSBE) shifts of nitrogen (N) 1s and phosphorus (P) 2p for defects including N and P in 3C-SiC by a first-principles calculation using the generalized gradient approximation, whose reliability for n-type defects was confirmed by some tests using the HSE06 hybrid functional. XPSBEs were separated into the local potential average around the impurity and the relaxation energy of the wave function to analyze the relationship between the XPSBE shift and the defect structures. It is difficult to understand the relaxation energy intuitively. The electrons localized around the impurity atom, which have energy levels in energy gaps, make a large contribution to the relaxation energies. Considering the formation energies, we predicted some XPS peaks expected to be found.

Original languageEnglish
Article number061005
JournalJapanese journal of applied physics
Volume58
Issue number6
DOIs
Publication statusPublished - 2019 Jan 1

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Binding energy
Silicon carbide
silicon carbides
phosphorus
Phosphorus
X ray photoelectron spectroscopy
binding energy
photoelectron spectroscopy
energy of formation
Nitrogen
nitrogen
Defects
shift
defects
Impurities
impurities
x rays
Core levels
Defect structures
Wave functions

ASJC Scopus subject areas

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

Cite this

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abstract = "We systematically investigated the formation energies and the core-level X-ray photoelectron spectroscopy binding energy (XPSBE) shifts of nitrogen (N) 1s and phosphorus (P) 2p for defects including N and P in 3C-SiC by a first-principles calculation using the generalized gradient approximation, whose reliability for n-type defects was confirmed by some tests using the HSE06 hybrid functional. XPSBEs were separated into the local potential average around the impurity and the relaxation energy of the wave function to analyze the relationship between the XPSBE shift and the defect structures. It is difficult to understand the relaxation energy intuitively. The electrons localized around the impurity atom, which have energy levels in energy gaps, make a large contribution to the relaxation energies. Considering the formation energies, we predicted some XPS peaks expected to be found.",
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