Boron doped Si nanoparticles: the effect of oxidation

The preferred location of boron in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The nanoparticles were modeled by a silicon core about 1.5nm in diameter surrounded by an outer shell of SiO2 with a thickness of about 0.5nm, and considered negatively charged. The calculated formation energies indicate that B is equally stable in the Si core and in the SiO2 shell, showing preference for interface sites. This indicates that, in contrast with phosphorus, the ratio of the boron concentration in the silicon core to that of the silicon shell will not be improved over one upon thermal annealing. (C) 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim