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On the Location of Boron in SiO2‐embedded Si Nanocrystals – An X‐ray Absorption Spectroscopy and Density Functional Theory Study

Hiller, Daniel; König, Dirk; Nagel, Peter; Merz, Michael; Schuppler, Stefan; Smith, Sean C.

Abstract (englisch):
Doping of silicon nanostructures is crucial to understand their properties and to enhance their
potential in various fields of application. Here, SiO
embedded Si nanocrystals (quantum dots) of
approximately 3–6 nm in diameter are used as a model system to study the incorporation of Bdopants
by Xray absorption nearedge spectroscopy (XANES). Such samples represent a model system for
ultimately scaled, 3dimensionally confined Si nanovolumes. The analysis is complemented by real
space density functional theory (DFT) to calculate the 1s (K shell) electron binding energies of B in
11 different, thermodynamically stable configurations of the Si/SiO
system. Whereas no
indications for a substitutional Bacceptor configuration are found, the predominant Ocoordination
of B indicates the preferred Bincorporation into the SiO
matrix and near the Sinanocrystal/SiO

interface, which are both inherently incompatible with charge carrier generation by dopants. It is
concluded that Bdoping of ultrasmall Si nanostructures fails due to a lack Bincorporation onto Si
lattice sites that cannot be overcome by increasing the Bconcentration. ... mehr

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DOI: 10.1002/pssb.202000623
Zugehörige Institution(en) am KIT Institut für Quantenmaterialien und -technologien (IQMT)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 04.2021
Sprache Englisch
Identifikator ISSN: 0370-1972, 1521-3951
KITopen-ID: 1000131698
HGF-Programm 43.21.01 (POF IV, LK 01) Quantum Correlations in Condensed Matter
Erschienen in Physica status solidi / B
Verlag Wiley
Seiten pssb.202000623
Vorab online veröffentlicht am 24.03.2021
Nachgewiesen in Scopus
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