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dc.contributor.authorWATSON, GRAEMEen
dc.date.accessioned2013-07-23T15:52:08Z
dc.date.available2013-07-23T15:52:08Z
dc.date.issued2013en
dc.date.submitted2013en
dc.identifier.citationKeating, PRL, Scanlon, DO, Watson, GW, Computational testing of trivalent dopants in CeO2 for improved high-kappa dielectric behaviour, Journal of Materials Chemistry C, 1, 2013, 1093-1098en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/66749
dc.descriptionPUBLISHEDen
dc.description.abstractDue to its high dielectric constant, large band gap, and very small lattice mismatch with Si, CeO 2 has been proposed as a promising candidate high- k dielectric material. The performance of CeO 2 as a dielectric material, however, is severely limited due its propensity for facile reduction (oxygen vacancy formation), which causes a high interface state density, and subsequent decreased drain currents. In this article we use density functional theory (DFT) to screen for trivalent dopants which could decrease the concentration of defects in CeO 2 samples. We demonstrate that La and Y are the most soluble trivalent dopants in CeO 2 , and can reduce the number of the electrons in the system both ionically (formation of [M Ce ? V O ? M Ce ] clusters) or to a lesser extent electronically (hole formation). La doping also increases the lattice constant of CeO 2 , improving the lattice match with Sien
dc.description.sponsorshipThis work was supported by Science Foundation Ireland through the Research Frontiers Programme (grant numbers 08/ RFP/MTR1044 and 09/RFP/MTR2274). Calculations were per- formed on the Lonsdale and Kelvin supercomputers as main- tained by TCHPC, and the Stokes supercomputer as maintained by ICHEC. D. O. S. is grateful to the Ramsay Memorial Trust and University College London for the provision of a Ramsay Fellowship, acknowledges the use of the UCL Legion High Performance Computing Facility, and associated support services, in the completion of this work. The authors also acknowledge membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC grant EP/F067496en
dc.format.extent1093-1098en
dc.language.isoenen
dc.relation.ispartofseriesJournal of Materials Chemistry Cen
dc.relation.ispartofseries1en
dc.rightsYen
dc.subjectSi, CeO 2en
dc.subject.lcshSi, CeO 2en
dc.titleComputational testing of trivalent dopants in CeO2 for improved high-kappa dielectric behaviouren
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/watsongen
dc.identifier.rssinternalid85901en
dc.identifier.doihttp://dx.doi.org/10.1039/c2tc00385fen
dc.contributor.sponsorEngineering and Physical Sciences Research Council (EPSRC)en
dc.contributor.sponsorGrantNumberEP/F067496en
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorGrantNumber09/RFP/MTR2274en
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorGrantNumber08/RFP/MTR1044en


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