Journal
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
Volume 209, Issue 10, Pages 1847-1850Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssa.201200149
Keywords
doping; nanoparticles; phosphorus; segregation; silicon; theory
Funding
- Calouste Gulbenkian Foundation
- Marie Curie Program [REG/REA.P1(2010)D/22847]
- FCT Portugal [SFRH/BPD/66258/2009, PTDC/FIS/112885/2009]
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The radial dependence of the formation energy of substitutional phosphorus in silicon nanoparticles covered by an amorphous oxide shell is analysed using local density functional theory calculations. It is found that P+ is more stable at the silicon core. This explains the experimental observation of segregation of phosphorus to the Si-rich regions in a material consisting of Si nanocrystals embedded in a SiO2 matrix [Perego et al., Nanotechnology 21, 025602 (2010)]. Formation energy of positively charged substitutional phosphorus in a 1.5?nm diameter Si nanoparticle covered by a similar to 2?nm-thick amorphous SiO2 shell, as a function of its distance to the centre.
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