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P-doping of Si nanoparticles: the effect of oxidation
Department of Physics, I3N, University of Aveiro, Campus Santiago.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Department of Physics, I3N, University of Aveiro, Campus Santiago.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
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2012 (English)In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 209, no 10, p. 1847-1850Article in journal (Refereed) Published
Abstract [en]

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 ∼2 nm-thick amorphous SiO2 shell, as a function of its distance to the centre.

Place, publisher, year, edition, pages
2012. Vol. 209, no 10, p. 1847-1850
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Computational Mathematics
Research subject
Scientific Computing
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URN: urn:nbn:se:ltu:diva-9179DOI: 10.1002/pssa.201200149ISI: 000310282000004Scopus ID: 2-s2.0-84867559347Local ID: 7bdb3fa0-57e6-4825-817e-beff2e1b292bOAI: oai:DiVA.org:ltu-9179DiVA, id: diva2:982117
Note
Validerad; 2012; 20120814 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, SvenRayson, Mark

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