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arXiv · 1207.0770

Doping of Si nanoparticles: the effect of oxidation

A. Carvalho·S. Oberg·M. Barroso·M. J. Rayson·P. R. Briddon
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Abstract

The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the silicon core, whereas B is equally stable in the Si and SiO_2 regions. Our models thus suggest that, in contrast with nanocrystals with H-terminated surfaces, the efficiency of phosphorus incorporation in oxidized Si nanoparticles can be improved by thermal annealing.

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A. Carvalho, S. Oberg, M. Barroso, M. J. Rayson, P. R. Briddon. 2012-07-06. Doping of Si nanoparticles: the effect of oxidation. https://doi.org/10.1002/pssa.201200149

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