First-principles study of n- and p-doped silicon nanoclusters

By G. Cantele, E. Degoli, E. Luppi, R. Magri, D. Ninno, G. Iadonisi, S. Ossicini. 2005

166 citations recorded by the source corpus.

We report on an ab initio study of the structural and electronic properties of B- and P-doped Si nanoclusters. The neutral impurities formation energies are calculated. We show that they are higher in smaller nanoclusters and that this is not related to the structural relaxation around the impurity. Their dependence on the impurity position within the nanocluster is also discussed. Finally, we have calculated the B and P activation energies showing the existence of a nearly linear scaling with the nanocluster inverse radius. Interestingly, no significant variation of the activation energy on the impurity species is found and the cluster relaxation gives a minor contribution to it.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/b8ac99bdca48c400321aeef526f93febff8ad26d

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In Materials Chemistry

1. A. Meldrum
2. Vladimir Belyakov
3. R. Lockwood
4. V. Burdov

Citations in the corpus

• Silicon Nanocrystals: Fundamental Theory and Implications for Stimulated Emission (2008, background): “Investigations of the spatial charge distribution [122, 123], the formation of impurity centers inside silicon nanocrystals from the energy point of view [114–117, 124, 125], intervalley scattering [126], hyperfine splitting and optical gap effects [127], and the screening of the point-charge field ”