We have calculated migration pathways and estimated the activation energy for the diffusion of oxygen vacancies in quartz using density functional theory. While the energy barrier for the diffusion of a neutral vacancy is very high, 4.1 eV, the binding of a triplet state exciton to the vacancy lowers the barrier to 1.7 eV and the attachment of a hole lowers the barrier to 1.9 eV, making the vacancy mobile at commonly used annealing temperatures.
Revised: February 22, 2007 |
Published: September 4, 2001
Citation
Song J., L.R. Corrales, G. Kresse, and H. Jonsson. 2001.Migration of O-vacancies in quartz: The effect of excitons and electron holes.Physical Review. B, Condensed Matter 64, no. 134102:1-5.PNNL-SA-32493.