Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Interface structure between silicon and its oxide by first-principles molecular dynamics
 
research article

Interface structure between silicon and its oxide by first-principles molecular dynamics

Pasquarello, Alfredo  
•
Hybertsen, M. S.
•
Car, R.
1998
Nature

The requirement for increasingly thin (<50 Angstrom) insulating oxide layers in silicon-based electronic devices highlights the importance of characterizing the Si-SiO2 interface structure at the atomic scale. Such a characterization relies to a large extent on an understanding of the atomic-scale mechanisms that govern the oxidation process. The widely used Deal-Grove model invokes a two-step process in which oxygen first diffuses through the amorphous oxide network before attacking the silicon substrate, resulting in the formation of new oxide at the buried interface(1). But it remains unclear how such a process can yield the observed near-perfect interface(2-12). Here we use first-principles molecular dynamics(13-15) to generate a model interface structure by simulating the oxidation of three silicon layers. The resulting structure reveals an unexpected excess of silicon atoms at the interface, yet shows no bonding defects. Changes in the bonding network near the interface occur during the simulation via transient exchange events wherein oxygen atoms are momentarily bonded to three silicon atoms-this mechanism enables the interface to evolve without leaving dangling bonds.

  • Details
  • Metrics
Type
research article
DOI
10.1038/23908
Author(s)
Pasquarello, Alfredo  
Hybertsen, M. S.
Car, R.
Date Issued

1998

Published in
Nature
Volume

396

Issue

6706

Start page

58

End page

60

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43398
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés