Hydrogen-defect interactions in Si

S. K. Estreicher, J. L. Hastings, P. A. Feeders

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The interactions between hydrogen and intrinsic defects in silicon are studied using ab-initio (tight-binding) molecular-dynamics simulations in supercells and ab-initio Hartree-Fock in clusters. The configurations, electronic structures, and binding energies of H bound to small vacancy aggregates are calculated. The vacancy (V) and the self-interstitial (I) - both rapid diffusers in Si - efficiently dissociate interstitial H2 molecules. At low temperatures, this results in the formation of {V, H, H} or {I, H, H} complexes. At high temperatures, one or both H's may be released as interstitials. Preliminary calculations show that H*2 result from the reaction {I, H, H}+V→H*2.

Original languageEnglish (US)
Pages (from-to)31-35
Number of pages5
JournalMaterials Science and Engineering B: Solid-State Materials for Advanced Technology
Volume58
Issue number1
DOIs
StatePublished - Feb 12 1999

Fingerprint

Vacancies
Hydrogen
interstitials
Defects
defects
Silicon
hydrogen
Binding energy
Electronic structure
Molecular dynamics
diffusers
interactions
Temperature
Molecules
Computer simulation
binding energy
molecular dynamics
electronic structure
silicon
configurations

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Hydrogen-defect interactions in Si. / Estreicher, S. K.; Hastings, J. L.; Feeders, P. A.

In: Materials Science and Engineering B: Solid-State Materials for Advanced Technology, Vol. 58, No. 1, 12.02.1999, p. 31-35.

Research output: Contribution to journalArticle

@article{8079e8ca6c924b4aa51e480ff1a07805,
title = "Hydrogen-defect interactions in Si",
abstract = "The interactions between hydrogen and intrinsic defects in silicon are studied using ab-initio (tight-binding) molecular-dynamics simulations in supercells and ab-initio Hartree-Fock in clusters. The configurations, electronic structures, and binding energies of H bound to small vacancy aggregates are calculated. The vacancy (V) and the self-interstitial (I) - both rapid diffusers in Si - efficiently dissociate interstitial H2 molecules. At low temperatures, this results in the formation of {V, H, H} or {I, H, H} complexes. At high temperatures, one or both H's may be released as interstitials. Preliminary calculations show that H*2 result from the reaction {I, H, H}+V→H*2.",
author = "Estreicher, {S. K.} and Hastings, {J. L.} and Feeders, {P. A.}",
year = "1999",
month = "2",
day = "12",
doi = "10.1016/S0921-5107(98)00270-0",
language = "English (US)",
volume = "58",
pages = "31--35",
journal = "Materials Science and Engineering B: Solid-State Materials for Advanced Technology",
issn = "0921-5107",
publisher = "Elsevier BV",
number = "1",

}

TY - JOUR

T1 - Hydrogen-defect interactions in Si

AU - Estreicher, S. K.

AU - Hastings, J. L.

AU - Feeders, P. A.

PY - 1999/2/12

Y1 - 1999/2/12

N2 - The interactions between hydrogen and intrinsic defects in silicon are studied using ab-initio (tight-binding) molecular-dynamics simulations in supercells and ab-initio Hartree-Fock in clusters. The configurations, electronic structures, and binding energies of H bound to small vacancy aggregates are calculated. The vacancy (V) and the self-interstitial (I) - both rapid diffusers in Si - efficiently dissociate interstitial H2 molecules. At low temperatures, this results in the formation of {V, H, H} or {I, H, H} complexes. At high temperatures, one or both H's may be released as interstitials. Preliminary calculations show that H*2 result from the reaction {I, H, H}+V→H*2.

AB - The interactions between hydrogen and intrinsic defects in silicon are studied using ab-initio (tight-binding) molecular-dynamics simulations in supercells and ab-initio Hartree-Fock in clusters. The configurations, electronic structures, and binding energies of H bound to small vacancy aggregates are calculated. The vacancy (V) and the self-interstitial (I) - both rapid diffusers in Si - efficiently dissociate interstitial H2 molecules. At low temperatures, this results in the formation of {V, H, H} or {I, H, H} complexes. At high temperatures, one or both H's may be released as interstitials. Preliminary calculations show that H*2 result from the reaction {I, H, H}+V→H*2.

UR - http://www.scopus.com/inward/record.url?scp=0345072492&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0345072492&partnerID=8YFLogxK

U2 - 10.1016/S0921-5107(98)00270-0

DO - 10.1016/S0921-5107(98)00270-0

M3 - Article

AN - SCOPUS:0345072492

VL - 58

SP - 31

EP - 35

JO - Materials Science and Engineering B: Solid-State Materials for Advanced Technology

JF - Materials Science and Engineering B: Solid-State Materials for Advanced Technology

SN - 0921-5107

IS - 1

ER -