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Nano Lett. 2008 Feb;8(2):596-600. Epub 2007 Dec 23.

Size limits on doping phosphorus into silicon nanocrystals.

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  • 1Center for Computational Materials, Institute for Computational Engineering and Sciences, University of Texas, Austin, Texas 78712, USA.

Abstract

We studied the electronic properties of phosphorus-doped silicon nanocrystals using the real-space first-principles pseudopotential method. We simulated nanocrystals with a diameter of up to 6 nm and made a direct comparison with experimental measurement for the first time for these systems. Our calculated size dependence of hyperfine splitting was in excellent agreement with experimental data. We also found a critical nanocrystal size below which we predicted that the dopant will be ejected to the surface.

PMID:
18154366
[PubMed - indexed for MEDLINE]
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