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Silicon nanocrystals doped with substitutional or interstitial manganese
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color online) Model of a 1.5 nm Mn-doped Si NCs (Si71H84). Si atoms at the NC surface are passivated by H atoms. int-A, int-B, and int-C correspond to the tetrahedral interstitial sites beneath the{100} facet, beneath the {111} facet, and closest to the central Si atom, respectively. A substitutional Mn atom inside a Si NC can be moved alongthe path from the subsurface layer towards the center, i. e. 2→ 3 → 4.

Image of FIG. 2.
FIG. 2.

(Color online) Kohn-Sham energy-level diagrams for pure, Mnsub-2-doped and Mnint-A-doped Si NCs (Si41H60, Si71H84, and Si99H100) obtained by use of the B3LYP exchange-correlation functional in the framework of DFT. For doped Si NCs, Majority-spin (spin-up, left) and minority-spin (spin-down, right) channels are shown separately. Electrons in the highest occupied states are denoted by dots.

Image of FIG. 3.
FIG. 3.

(Color online) Distribution of the wave function of the HOS in the (a) majority-spin channel or (b) minority-spin channel for a Mnsub-2-doped Si NC (Si41H60). Distribution of the wave function of the (c) HOS or (d) LUS in the minority-spin channel for a Mnint-A-doped Si NC (Si41H60).

Image of FIG. 4.
FIG. 4.

(Color online) Calculated optical absorption spectra of pure (black line), Mnsub-2-doped (red line), and Mnint-A-doped (blue line) (a) Si41H60, (b) Si71H84, and (c) Si99H100. The calculations were performed in the framework of TDDFT with the B3LYP exchange-correlation functional. Optical gaps are indicated by arrows. The first 50 allowed transitions were considered for Si41H60 and Si71H84, while only the first 30 allowed transitions were considered for Si99H100. Lorentzian broadening with a full width at half maximum of 0.05 eV was carried out to generate each optical absorption spectrum.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Silicon nanocrystals doped with substitutional or interstitial manganese