Difficulty for oxygen to incorporate into the silicon network during initial O 2 oxidation of Si ( 100 ) - ( 2 × 1 )

First principles calculations and scanning tunneling microscopy studies of the oxidation of Si ( 100 ) - ( 2 × 1 ) surfaces by molecular oxygen reveal that the surface silanone ( O ) ( Si  O ) species is remarkably stable, constituting the key intermediate for initial oxidation. The propensity for...

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Bibliographic Details
Published in:The Journal of chemical physics 2007-03, Vol.126 (11), p.114707-114707-6
Main Authors: Hemeryck, A., Mayne, A. J., Richard, N., Estève, A., Chabal, Y. J., Djafari Rouhani, M., Dujardin, G., Comtet, G.
Format: Article
Language:English
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Summary:First principles calculations and scanning tunneling microscopy studies of the oxidation of Si ( 100 ) - ( 2 × 1 ) surfaces by molecular oxygen reveal that the surface silanone ( O ) ( Si  O ) species is remarkably stable, constituting the key intermediate for initial oxidation. The propensity for oxygen to remain within the top surface layer as opposed to incorporating within Si-Si backbonds is surprisingly high. This resistance to incorporation into a cubic lattice even at higher coverages could be a factor to facilitate surface amorphization in subsequent steps.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2566299