Publication

Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure

Alfredo Pasquarello
1997
Journal Articles

Abstract

Using a first-principles approach, we study the incorporation of nitrogen at the Si(001)-SiO2 interface by calculating N Is 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)-SiO2 interfaces.

Official source

https://infoscience.epfl.ch/entities/publication/f90fcf35-d9db-4bd5-8672-4888d5160da7

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Alfredo Pasquarello
1997
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/f90fcf35-d9db-4bd5-8672-4888d5160da7

About this result

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