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Boron doped 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, Material 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, Material Science.
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2013 (English)In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 250, no 9, p. 1799-1803Article in journal (Refereed) Published
Abstract [en]

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 1.5 nm in diameter surrounded by an outer shell of SiO2 with a thickness of about 0.5 nm, 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.

Place, publisher, year, edition, pages
2013. Vol. 250, no 9, p. 1799-1803
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-9055DOI: 10.1002/pssb.201349104ISI: 000327819600011Scopus ID: 2-s2.0-84883653984Local ID: 79e63a24-2e86-446b-bb4a-0b88da2a6b13OAI: oai:DiVA.org:ltu-9055DiVA, id: diva2:981993
Note
Validerad; 2013; 20130515 (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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