Migration of O vacancies in {alpha}-quartz: The effect of excitons and electron holes
Journal Article
·
· Physical Review B
We have used density-functional theory and the nudged elastic-band method to calculate migration pathways and estimated the activation energy for the diffusion of oxygen vacancies in {alpha}-quartz. 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.
- Sponsoring Organization:
- (US)
- DOE Contract Number:
- FG03-99ER45792
- OSTI ID:
- 40277647
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 13 Vol. 64; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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