Vacancy charging on Si(111)-"1 × 1" investigated by density functional theory

Kapil Dev, E. G. Seebauer

Research output: Contribution to journalArticlepeer-review


The structure and energetics of charged vacancies on Si(111)-"1 × 1" are investigated using density functional theory calculations supplemented by estimates of ionization entropy. The calculations predict multiple possible charge states for surface vacancy. The neutral state of the vacancy dominates up to 1200 K, but the -1 state dominates above this temperature on real Si(111) surfaces for which the Fermi level lies near the middle of the band gap.

Original languageEnglish (US)
Pages (from-to)483-489
Number of pages7
JournalSurface Science
Issue number2-3
StatePublished - Nov 20 2004


  • Adatoms
  • Density functional calculations
  • Silicon
  • Single crystal surfaces
  • Surface defects
  • Surface diffusion

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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