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research article

Charge state of the O-2 molecule during silicon oxidation through hybrid functional calculations

Alkauskas, A.
•
Broqvist, P.  
•
Pasquarello, Alfredo  
2008
Physical Review B

We study the charge state of the diffusing O-2 molecule during silicon oxidation through hybrid functional calculations. We calculate charge-transition levels of O-2 in bulk SiO2 and use theoretical band offsets to align these levels with respect to the Si band edges. To overcome the band-gap problem of semilocal density functionals, we employ hybrid functionals with both predefined and empirically adjusted mixing coefficients. We find that the charge-transition level epsilon(0/-) in bulk SiO2 occurs at similar to 1.1 eV above the silicon conduction-band edge, implying that the O-2 molecule diffuses through the oxide in the neutral charge state. While interfacial effects concur to lower the charge-transition level, our estimates suggest that the neutral charge state persists until silicon oxidation.

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Type
research article
DOI
10.1103/PhysRevB.78.161305
Web of Science ID

WOS:000260574500011

Author(s)
Alkauskas, A.
Broqvist, P.  
Pasquarello, Alfredo  
Date Issued

2008

Published in
Physical Review B
Volume

78

Issue

16

Article Number

161305

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/20.500.14299/43536
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