Nitrogen incorporation at Si(001)- SiO2interfaces: Relation between N 1s core-level shifts and microscopic structure

G. M. Rignanese, Alfredo Pasquarello, J. C. Charlier, X. Gonze, Roberto Car

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Abstract

Using a first-principles approach, we study the incorporation of nitrogen at the Si(001)- SiO2interface by calculating N 1s core-level shifts for several relaxed interface models. The unusually large shift with oxide thickness of the principal peak in photoemission spectra is explained in terms of a single first-neighbor configuration in which the N atom is always bonded to three Si atoms, both in the interfacial region and further in the oxide. Core-hole relaxation and second nearest neighbor effects concur in yielding larger binding energies in the oxide than at the interface. The calculations do not support the occurrence of N-O bonds at nitrided Si(001)- SiO2interfaces.

Original languageEnglish
Pages (from-to)5174-5177
Number of pages4
JournalPhysical Review Letters
Volume79
Issue number25
DOIs
Publication statusPublished - 1 Jan 1997
Externally publishedYes

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