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Electronic properties, doping, and defects in chlorinated silicon nanocrystals
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
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: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 4Article in journal (Refereed) Published
Abstract [en]

Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated nanocrystals. It is found that fully and partially chlorinated nanocrystals are stable, and have higher electron affinity, higher ionization energy, and lower optical absorption energy threshold. As the hydrogenated silicon nanocrystals, chlorinated silicon nanocrystals doped with phosphorus or boron require a high activation energy to transfer an electron or hole, respectively, to undoped silicon nanocrystals. The electronic levels of surface dangling bonds are similar for both types of surface passivation, although in the chlorinated silicon nanocrystals some fall outside the narrower energy gap.

Place, publisher, year, edition, pages
2012. Vol. 86, no 4
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-7589DOI: 10.1103/PhysRevB.86.045308ISI: 000306190300013Scopus ID: 2-s2.0-84863767661Local ID: 5f931fda-e956-4b66-9938-798200c28b3fOAI: oai:DiVA.org:ltu-7589DiVA, id: diva2:980479
Note
Validerad; 2012; Bibliografisk uppgift: Article Number: 045308 ; 20120807 (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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