Validity of the bond-energy picture for the energetics at Si-SiO2 interfaces

Using a first-principles approach, we assess the validity of a picture for the energetics at Si-SiO2 interfaces based on bond energies complemented with penalty energies for silicon atoms in intermediate oxidation states. By total-energy calculations on cluster models, we demonstrate that such penalty energies only depend on the composition of the first-neighbor shell of the silicon atoms and can thus be taken as additive contributions to the total energy. Considering oxygen incorporation processes in Si-SiO2 interface models, we show that variations in the interface energy result from suboxide and strain contributions of comparable magnitude. Hence, simplified schemes for the energetics at Si-SiO2 interfaces should account for both contributions with similar accuracy.


Published in:
Physical Review B, 62, 24, 16326-16329
Year:
2000
ISSN:
1098-0121
Other identifiers:
Laboratories:




 Record created 2009-10-08, last modified 2018-03-17


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