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Silicon nanocrystals (SiNCs) embedded in a silicon oxide matrix were studied by 3D atom probe tomography (APT). The distribution of the SiNC diameter was found to have a mean value of 3.7 ± 0.8 nm. The elemental composition of these particles was determined by employing two different approaches: (i) The proximity histogram method and (ii) a cluster identification algorithm based on maximum-atom separations. Both approaches give very similar values in terms of the amount of P, O, and Si within the SiNCs: the mean atomic concentrations are cP = 0.77% ± 0.4%, cO = 12.3% ± 2.1%, and cSi = 85.3% ± 2.1%. A detailed cluster analysis implies that, on average, a 4.5-nm SiNC would contain around 30 P atoms, whereas a 2.0-nm SiNC would contain only around 3 P atoms. Radial concentration profiles obtained for these SiNCs indicate that the P content is inhomogeneous and possibly enhanced at the boundary as compared to the interior of the NCs. About 20% of the P atoms are found to be incorporated into the SiNCs, whereas roughly 30% are trapped within the interfacial layer (with a thickness of ∼ 0.8 nm); the remainder resides in the surrounding matrix. Cluster-size dependent P concentrations support the view of self-purification in the Si nanostructures.

Up to now, no consensus exists about the electronic nature of phosphorus (P) as donor for SiO2-embedded silicon nanocrystals (SiNCs). Here, we report on hybrid density functional theory (h-DFT) calculations of P in the SiNC/SiO2 system matching our experimental findings. Relevant P configurations within SiNCs, at SiNC surfaces, within the sub-oxide interface shell and in the SiO2 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/SiO2 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 SiO2 and SiNC/SiO2 superlattices (SLs) were calibrated with non-degenerate P-doped Si wafers. 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 SiO2. Increased sample conductivity and photoluminescence (PL) quenching previously assigned to ionized P donors originate from deep defect levels due to P.

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Nanocrystalline diamond films have been synthesized by microwave plasma enhanced chemical vapor deposition using N 2 /CH 4 as the reactant gas without additional H 2. The nanocrystalline diamond phase has been identified by x-ray diffraction and transmission electron microscopy analyses. High resolution secondary ion mass spectroscopy has been employed to measure incorporated nitrogen concentrations up to 8ϫ10 20 atoms/cm 3. Electron field emission measurements give an onset field as low as 3.2 V/m. The effect of the incorporated nitrogen on the field emission characteristics of the nanocrystalline films is discussed.