Si 2p core-level shifts at the Si(001)-SiO2 interface: A first-principles study

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car

Research output: Contribution to journalArticle

187 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1024-1027
Number of pages4
JournalPhysical review letters
Volume74
Issue number6
DOIs
StatePublished - Jan 1 1995
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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