A first principles study of positively charged oxygen vacancies migration in pure and Ge-doped amorphous silica
✍ Scribed by Richard Nicolas; Girard Sylvain; Martin-Samos Layla; Boukenter Aziz; Ouerdane Youcef; Meunier Jean-Pierre
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 225 KB
- Volume
- 266
- Category
- Article
- ISSN
- 0168-583X
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✦ Synopsis
Using first principles calculations in a periodic amorphous silica supercell, we calculated the energies and the migration barriers of a positively charged oxygen vacancy in pure and germanium-doped silica. The results show that the puckered and dimer structures of the Si-E 0 and of the Ge-E 0 centers are quite similar. The puckered structure of the Si-E 0 center is not affected by the presence of a germanium atom in its surroundings. Moreover, our calculation shows that in the presence of a germanium atom as first neighbour of an oxygen vacancy, Ge-E 0 rather than Si-E 0 are preferably created in silica.