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

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.


Published in:
Physical Review Letters, 79, 25, 5174-5177
Year:
1997
ISSN:
0031-9007
Laboratories:




 Record created 2009-10-08, last modified 2018-09-13


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