Energetics of crystalline silicon dioxide-silicon (SiO2/Si) interfaces
- LLNL
We consider the interface between a (100) silicon surface and several naturally occurring crystalline silicon dioxide (SiO{sub 2}-silica) polymorphs: {alpha}-quartz, {beta}-cristobalite, tridymite, and keatite. Using a classical empirical potential, we compute the strain energy required for epitaxy for each silica structure. Tridymite is the least energetically favorable epitaxial phase, followed by {alpha}-quartz, then {beta}-cristobalite, while the most energetically favorable phase is keatite. We discuss the implications of this for epitaxial growth, and the crystalline to amorphous transition within atomically thin silica layers.
- Research Organization:
- Lawrence Livermore National Lab., CA (US)
- Sponsoring Organization:
- USDOE Office of Energy Research (ER) (US)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 13850
- Report Number(s):
- UCRL-ID-135122; KC0202020; KC0202020
- Country of Publication:
- United States
- Language:
- English
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