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research article

Diffusion of interstitial oxygen in silicon and germanium: A hybrid functional study

Colleoni, Davide  
•
Pasquarello, Alfredo  
October 12, 2016
Journal of Physics: Condensed Matter

The minimum-energy paths for the diffusion of an interstitial O atom in silicon and germanium are studied through the nudged-elastic-band method and hybrid functional calculations. The reconsideration of the diffusion of O in silicon primarily serves the purpose of validating the procedure for studying the O diffusion in germanium. Our calculations show that the minimum energy path goes through an asymmetric transition state in both silicon and germanium. The stability of these transition states is found to be enhanced by the generation of unpaired electrons in the highest occupied single-particle states. Calculated energy barriers are 2.54 and 2.14 eV for Si and Ge, in very good agreement with corresponding experimental values of 2.53 and 2.08 eV, respectively.

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Type
research article
DOI
10.1088/0953-8984/28/49/495801
Scopus ID

2-s2.0-84994798369

PubMed ID

27731307

Author(s)
Colleoni, Davide  

École Polytechnique Fédérale de Lausanne

Pasquarello, Alfredo  

École Polytechnique Fédérale de Lausanne

Date Issued

2016-10-12

Published in
Journal of Physics: Condensed Matter
Volume

28

Issue

49

Article Number

495801

Subjects

germanium

•

hybrid functional calculation

•

nudged-elastic-band

•

oxygen diffusion

•

silicon

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
FunderFunding(s)Grant NumberGrant URL

EPFL

Swiss National Science Foundation

200020-152799

Available on Infoscience
February 17, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/246998
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