dc.contributor.author | WATSON, GRAEME | en |
dc.date.accessioned | 2013-07-23T15:52:08Z | |
dc.date.available | 2013-07-23T15:52:08Z | |
dc.date.issued | 2013 | en |
dc.date.submitted | 2013 | en |
dc.identifier.citation | Keating, 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, 1093-1098 | en |
dc.identifier.other | Y | en |
dc.identifier.uri | http://hdl.handle.net/2262/66749 | |
dc.description | PUBLISHED | en |
dc.description.abstract | Due 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 Si | en |
dc.description.sponsorship | This 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/F067496 | en |
dc.format.extent | 1093-1098 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Journal of Materials Chemistry C | en |
dc.relation.ispartofseries | 1 | en |
dc.rights | Y | en |
dc.subject | Si, CeO 2 | en |
dc.subject.lcsh | Si, CeO 2 | en |
dc.title | Computational testing of trivalent dopants in CeO2 for improved high-kappa dielectric behaviour | en |
dc.type | Journal Article | en |
dc.contributor.sponsor | Engineering and Physical Sciences Research Council (EPSRC) | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/watsong | en |
dc.identifier.rssinternalid | 85901 | en |
dc.identifier.doi | http://dx.doi.org/10.1039/c2tc00385f | en |
dc.contributor.sponsorGrantNumber | EP/F067496 | en |
dc.contributor.sponsorGrantNumber | 09/RFP/MTR2274 | en |
dc.contributor.sponsorGrantNumber | 08/RFP/MTR1044 | en |