Scientific article
Open access

Si 2p Core-Level Shifts at the Si(001)-SiO2 Interface: a First-Principles Study

Published inPhysical Review Letters, vol. 74, no. 6, p. 1024-1027
Publication date1995

Using a first-principles approach, we calculate core-level shifts at the Si(001)-SiO₂ interface. By fully relaxing interfaces between Si and tridymite, a crystalline form of SiO₂, we obtain interface models with good local structural properties and with no electronic states in the Si gap. Calculated values of Si 2p core-level shifts agree well with data from photoemission experiments and show a linear dependence on the number of nearest-neighbor oxygen atoms. Core-hole relaxation accounts for ∼50% of the total shifts, in good agreement with Auger experiments.

Citation (ISO format)
PASQUARELLO, Alfredo, HYBERTSEN, Mark S., CAR, Roberto. Si 2<i>p</i> Core-Level Shifts at the Si(001)-SiO<sub>2</sub> Interface: a First-Principles Study. In: Physical Review Letters, 1995, vol. 74, n° 6, p. 1024–1027. doi: 10.1103/PhysRevLett.74.1024
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Article (Published version)
ISSN of the journal0031-9007

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