Oxygen species in SiO2: a first-principles investigation

Using a density functional approach, we determine the relative stability of various oxygen species in alpha -quartz. We considered interstitial species in the form of atomic and molecular oxygen, as well as network species, such as peroxyl and ozonyl link-ages. The interstitial molecular oxygen species is found to be the most stable one. The ozonyl link-age lies higher in energy by 1.0 eV. Dissociation of the interstitial O-2 molecule into two peroxyl linkages or into two interstitial oxygen species occurs at even higher energies (1.6 and 3.2 eV respectively). These results favor a long-range diffusion mechanism based on the interstitial O-2 molecule. (C) 2001 Elsevier Science B.V. All rights reserved.


Published in:
Microelectronic Engineering, 59, 1-4, 167-172
Year:
2001
ISSN:
0167-9317
Other identifiers:
Laboratories:




 Record created 2009-10-08, last modified 2018-03-17


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