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Electronic properties, doping, and defects in chlorinated silicon nanocrystals
Department of Physics, I3N, University of Aveiro, Campus Santiago.
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Matematiska vetenskaper.ORCID-id: 0000-0002-0292-1159
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Matematiska vetenskaper.
Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
2012 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, nr 4Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2012. Vol. 86, nr 4
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URN: urn:nbn:se:ltu:diva-7589DOI: 10.1103/PhysRevB.86.045308ISI: 000306190300013Scopus ID: 2-s2.0-84863767661Lokal ID: 5f931fda-e956-4b66-9938-798200c28b3fOAI: oai:DiVA.org:ltu-7589DiVA, id: diva2:980479
Merknad
Validerad; 2012; Bibliografisk uppgift: Article Number: 045308 ; 20120807 (andbra)Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

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