Copper-defect and copper-impurity interactions in silicon

S. K. Estreicher, D. West, P. Ordejón

Research output: Contribution to journalConference article

13 Scopus citations

Abstract

The key predictions of ab-initio Hartree-Fock (HF) calculations for copper in silicon clusters are reviewed. Preliminary results of ab-initio molecular-dynamics simulations in periodic supercells, based on density-functional (DF) theory with atomic-like basis sets are given. These calculations are performed in periodic supercells containing 64 or 128 host atoms and a varying number of k points. The electronic configuration of interstitial copper predicted by the DF calculations is very similar to the HF one. In a vacancy, copper forms four Cu-Si covalent bonds. In a divacancy, Cu moves along the <111> direction toward the center of the void and becomes 6-fold coordinated. The interactions between substitutional copper and interstitial hydrogen are obtained from dynamic and static runs. Hydrogen traps at Cus without forming Si-H bonds. Instead, copper becomes 5-,6-, then 7-fold coordinated as one, two, or three H interstitials bind to it.

Original languageEnglish
Pages (from-to)341-348
Number of pages8
JournalSolid State Phenomena
Volume82-84
StatePublished - 2002
EventGettering and Defect Engineering in Semiconductor Technology 2001 - S. Tecla, Italy
Duration: Sep 30 2001Oct 3 2001

Keywords

  • Copper
  • Hydrogen
  • Molecular dynamics
  • Silicon

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