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Transfer doping of diamond: Buckminsterfullerene on hydrogenated, hydroxylated, and oxygenated diamond surfaces
School of Physics, University of Exeter.
School of Physics, University of Exeter.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
School of Natural Science, University of Newcastle upon Tyne.
2006 (English)In: Journal of materials science. Materials in electronics, ISSN 0957-4522, E-ISSN 1573-482X, Vol. 17, no 6, p. 459-465Article in journal (Refereed) Published
Abstract [en]

A monolayer of buckminsterfullerene (C60) has been modelled on hydrogenated, hydroxylated (-OH-terminated), and oxygenated diamond surfaces using ab-initio, density-functional-theory calculations, with a view to assessing the likelihood of transfer doping in each case. The C60 layer is predicted to spontaneously extract electrons from the hydrogenated surface, although on the hydroxylated surface there is an energy gap of ~1 eV preventing a similar electron transfer. With the fully oxygenated surface, there is a gap to electron transfer of ~4 eV, effectively prohibiting the transfer-doping effect. In each case, the molecule causes only very little disturbance to the substrate, although chemical reaction remains a significant possibility

Place, publisher, year, edition, pages
2006. Vol. 17, no 6, p. 459-465
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-3736DOI: 10.1007/s10854-006-8092-9ISI: 000237657900008Scopus ID: 2-s2.0-33646728585Local ID: 191f14f0-bc29-11db-a46c-000ea68e967bOAI: oai:DiVA.org:ltu-3736DiVA, id: diva2:976596
Note
Validerad; 2006; 20070214 (kani)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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