First-principles investigations of Fe-H interactions in silicon

N. Gonzalez Szwacki, S. K. Estreicher

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Hydrogen trapping at defects in semiconductors often affects their electrical activity. In particular, H passivates many deep-level defects. In this paper, we study the interactions between interstitial H and the simplest Fe-related defects in Si, namely interstitial iron (Fei), substitutional iron (Fes) and the interstitial-substitutional iron-boron pair (FeiBs). Our first-principles spin-density-functional calculations are performed in periodic supercells with atomic-like basis sets. The configurations, binding energies, charge and spin states, and vibrational spectra are calculated. The approximate positions of the acceptor and donor gap levels are predicted using the marker method. We show that neither the FeiH pair nor the FesHn complexes are passivated, and that H displaces Fei from the FeiBs pair.

Original languageEnglish
Pages (from-to)171-174
Number of pages4
JournalPhysica B: Condensed Matter
StatePublished - Dec 15 2007


  • Density functional theory
  • Hydrogen
  • Silicon
  • Transition metal impurities


Dive into the research topics of 'First-principles investigations of Fe-H interactions in silicon'. Together they form a unique fingerprint.

Cite this