Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts

Rignanese, Gian-Marco;Pasquarello, A
(2001) Physical Review B — Vol. 63, n° 7, p. 75307 (2001)

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Abstract
Using a first-principles approach, we investigate nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces by comparing calculated core-level shifts with measured photoemission spectra. Fully relaxed model structures are generated in which N atoms occur in a variety of positions and bonding configurations that include, in particular, H nearest neighbors and dangling bonds. By establishing a correspondence between the bonding environment of the N atoms and their 1s core-level shifts, we provide a scheme for the interpretation of experimental photoemission spectra for both the nitrided surface and the nitrided interface. We also calculate Si 2p core-level shifts focusing on the effects of Si-N bonds, and find good agreement with experiment also in this case.
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Rignanese, G.-M., & Pasquarello, A. (2001). Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts. Physical Review B, 63(7), 75307. https://hdl.handle.net/2078.5/139022 (Original work published 2001)