TY - JOUR
T1 - Nitrogen incorporation at Si(001)- SiO2interfaces
T2 - Relation between N 1s core-level shifts and microscopic structure
AU - Rignanese, G. M.
AU - Pasquarello, Alfredo
AU - Charlier, J. C.
AU - Gonze, X.
AU - Car, Roberto
PY - 1997/1/1
Y1 - 1997/1/1
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.79.5174
DO - 10.1103/PhysRevLett.79.5174
M3 - Article
AN - SCOPUS:6144251230
SN - 0031-9007
VL - 79
SP - 5174
EP - 5177
JO - Physical review letters
JF - Physical review letters
IS - 25
ER -