Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure
(1997) Physical Review Letters — Vol. 79, n° 25, p. 5174-5177 (1997)
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- Abstract
- (en) 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.
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Rignanese, G.-M., Pasquarello, A., Charlier, J.-C., Gonze, X., & Car, R. (1997). Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure. Physical Review Letters, 79(25), 5174-5177. https://doi.org/10.1103/PhysRevLett.79.5174 (Original work published 1997)