1207.0770 (A. Carvalho et al.)

Doping of Si nanoparticles: the effect of oxidation    [PDF]

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

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.

View original: http://arxiv.org/abs/1207.0770