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Location and electronic nature of phosphorus in the Si nanocrystal - SiO₂ system

König, D.; Gutsch, S.; Gnaser, H.; Wahl, M.; Kopnarski, M.; Göttlicher, J.; Steininger, R.; Zacharias, M.; Hiller, D.

Up to now, no consensus exists about the electronic nature of phosphorus (P) as donor for SiO$_{2}$- embedded silicon nanocrystals (SiNCs). Here, we report on hybrid density functional theory (h-DFT) calculations of P in the SiNC/SiO$_{2}$ system matching our experimental findings. Relevant P configurations within SiNCs, at SiNC surfaces, within the sub-oxide interface shell and in the SiO$_{2}$ matrix were evaluated. Atom probe tomography (APT) and its statistical evaluation provide detailed spatial P distributions. For the first time, we obtain ionisation states of P atoms in the SiNC/SiO$_{2}$ system at room temperature using X-ray absorption near edge structure (XANES) spectroscopy, eliminating structural artefacts due to sputtering as occurring in XPS. K energies of P in SiO$_{2}$ and SiNC/SiO$_{2}$ superlattices (SLs) were calibrated with non-degenerate P-doped Si wafers. Ab−initio results confirm measured core level energies, connecting and explaining XANES spectra with h-DFT electronic structures. While P can diffuse into SiNCs and predominantly resides on interstitial sites, its ionization probability is extremely low, rendering P unsuitable for introducing electrons into SiNCs embedded in SiO$_{2}$. ... mehr

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DOI: 10.5445/IR/110104148
DOI: 10.1038/srep09702
Zitationen: 51
Web of Science
Zitationen: 49
Cover der Publikation
Zugehörige Institution(en) am KIT ANKA - die Synchrotronstrahlungsquelle am KIT (ANKA)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2015
Sprache Englisch
Identifikator ISSN: 2045-2322
KITopen-ID: 110104148
HGF-Programm 56.98.01 (POF III, LK 01)
Betrieb in MML
Erschienen in Scientific reports
Band 5
Seiten 9702
Nachgewiesen in Scopus
Web of Science
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