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Effect of oxidation on the doping of silicon nanocrystals with group III and group v elements
Department of Physics, University of Aveiro, Campus Santiago.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
2012 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, no 14, p. 8243-8250Article in journal (Refereed) Published
Abstract [en]

Substitutional group III and group V elements, though commonly used as shallow dopants in bulk silicon, have a limited efficiency in silicon nanocrystals. In this work, we use first-principles models of 1.5 nm nanocrystals with hydride- and silanol-terminated surfaces to understand how oxidation influences the segregation and deactivation of dopants at the surface and the dopant binding energies. We show that the surface oxygen layer changes drastically the radial dependence of the dopant formation energy both for donors and for acceptors, but that, independently from the oxidation, dopant diffusion does not take place at operating conditions. Additionally, we show that the oxidation increases the electron binding energy of the P, As, and Sb and decreases the hole binding energy of B, Al, Ga, and In.

Place, publisher, year, edition, pages
2012. Vol. 116, no 14, p. 8243-8250
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-14982DOI: 10.1021/jp300712vISI: 000302591300082Scopus ID: 2-s2.0-84859761986Local ID: e704ae0b-deb2-443a-b80d-185903629294OAI: oai:DiVA.org:ltu-14982DiVA, id: diva2:987955
Note
Validerad; 2012; 20120424 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Rayson, Mark

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