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research article

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

Bongiorno, A.
•
Pasquarello, Alfredo  orcid-logo
2000
Physical Review B

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.

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PhysRevB.62.R16326.pdf

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Main Document

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Published version

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openaccess

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N/A

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208.4 KB

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Adobe PDF

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3262769f53340a7c86adb6d68d4641e9

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