First principles study of oxygen-deficient centers in pure and Ge-doped silica - Université Jean-Monnet-Saint-Étienne
Article Dans Une Revue Journal of Non-Crystalline Solids Année : 2011

First principles study of oxygen-deficient centers in pure and Ge-doped silica

N. Richard
  • Fonction : Auteur
Sébastien Girard
  • Fonction : Auteur
  • PersonId : 835041
A. Boukenter
Y. Ouerdane
J.-P. Meunier
  • Fonction : Auteur
  • PersonId : 857549

Résumé

Using ab initio calculations on 108 atoms pure- and Ge-doped (2.8 mol%) silica-based supercells, we performed a statistical study on the electronic structure and energetic contribution of neutral oxygen vacancies, also named Oxygen Deficient Centers (ODCs). All the 72 oxygen sites in the amorphous silica (a-SiO2) cell were considered as possible candidates for the formation of the vacancies leading to study 72 different Si-ODCs ('Si\Si' bond) and 144 Ge-ODCs ('Ge\Si' bond). The distributions of structural parameters and formation energies of the ODCs were evaluated through Density Functional Theory calculations. The obtained parameters showed a wide distribution that can be mainly associated with the differences in the local environments surrounding the point defects. Weshow that the formation energies of Si and Ge-ODCs generated from the same oxygen site of our supercell are correlated. Moreover, the local asymmetry around the Si\Ge or Ge\Si bond can also affect their formation energies, providing a strong evidence for the influence of short-range environment on the ODC generation efficiency.

Dates et versions

ujm-00587457 , version 1 (20-04-2011)

Identifiants

Citer

N. Richard, Sébastien Girard, L. Martin-Samos, V. Cuny, A. Boukenter, et al.. First principles study of oxygen-deficient centers in pure and Ge-doped silica. Journal of Non-Crystalline Solids, 2011, 357, pp.1994-1999. ⟨10.1016/j.jnoncrysol.2010.12.069⟩. ⟨ujm-00587457⟩
44 Consultations
0 Téléchargements

Altmetric

Partager

More