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.

First-principles study of n- and p-doped silicon nanoclusters / G., Cantele; Degoli, Elena; Luppi, Eleonora; Magri, Rita; D., Ninno; G., Iadonisi; Ossicini, Stefano. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 72:(2005), pp. 113303-1-113303-4.

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

DEGOLI, Elena;LUPPI, Eleonora;MAGRI, Rita;OSSICINI, Stefano
2005

Abstract

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.
72
113303-1
113303-4
First-principles study of n- and p-doped silicon nanoclusters / G., Cantele; Degoli, Elena; Luppi, Eleonora; Magri, Rita; D., Ninno; G., Iadonisi; Ossicini, Stefano. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 72:(2005), pp. 113303-1-113303-4.
G., Cantele; Degoli, Elena; Luppi, Eleonora; Magri, Rita; D., Ninno; G., Iadonisi; Ossicini, Stefano
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/310909
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