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dc.contributor.authorWATSON, GRAEME WILLIAM
dc.date.accessioned2013-07-23T15:21:21Z
dc.date.available2013-07-23T15:21:21Z
dc.date.issued2011
dc.date.submitted2011en
dc.identifier.citationScanlon, DO, Watson, GW, Band gap anomalies of the (ZnM2O4)-O-III (M-III = Co, Rh, Ir) spinels, Physical Chemistry Chemical Physics, 13, 20, 2011, 9667-9675en
dc.identifier.otherY
dc.identifier.urihttp://hdl.handle.net/2262/66740
dc.descriptionPUBLISHEDen
dc.description.abstractDevelopment of high figure-of-merit p-type transparent conducting oxides has become a global research goal. ZnM 2 IIIO 4 (M III = Co, Rh, Ir) spinels have been identified as potential p-type materials, with ZnIr 2O 4 reported to be a transparent conducting oxide. In this article the geometry and electronic structure of ZnM 2 IIIO 4 are studied using the Perdew-Purke-Ernzerhof generalized gradient approximation (PBE-GGA) to density functional theory and a hybrid density functional, HSE06. The valence band features of all the spinels indicate that they are not conducive to high p-type ability, as there is insufficient dispersion at the valence band maxima. The trend of increasing band-gap as the atomic number of the M III cation increases, as postulated from ligand field theory, is not reproduced by either level of theory, and indeed is not seen experimentally in the literature. GGA underestimates the band-gaps of these materials, while HSE06 severely overestimates the band-gaps. The underestimation (overestimation) of the band-gaps by GGA (HSE06) and the reported transparency of ZnIr 2O 4 is discussed.en
dc.description.sponsorshipThis publication has emanated from research conducted with financial support of Science Foundation Ireland: PI Grant Number 06/IN.1/I92 and 06/IN.1/I92/EC07. We also acknowledge support from the HEA for the PTRLI programs IITAC (Cycle III) and e-INIS (CYCLE IV). All calculations were performed on the IITAC and Lonsdale supercomputers as maintained by the Trinity Centre for High Performance Computing (TCHPC) and the Stokes computer, maintained by the Irish Centre for High-End Computing (ICHEC)en
dc.format.extent9667-9675en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Chemistry Chemical Physics;
dc.relation.ispartofseries13;
dc.relation.ispartofseries20;
dc.rightsYen
dc.subjectZnM 2 IIIO 4 (M III = Co, Rh, Ir) spinelsen
dc.subject.lcshZnM 2 IIIO 4 (M III = Co, Rh, Ir) spinelsen
dc.titleBand gap anomalies of the (ZnM2O4)-O-III (M-III = Co, Rh, Ir) spinelsen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/watsong
dc.identifier.rssinternalid73985


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