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dc.contributor.authorWATSON, GRAEMEen
dc.contributor.authorSCANLON, DAVIDen
dc.contributor.authorSCANLON, DAVIDen
dc.date.accessioned2011-06-24T11:26:09Z
dc.date.available2011-06-24T11:26:09Z
dc.date.issued2011en
dc.date.submitted2011en
dc.identifier.citationKehoe, AB, Scanlon, DO, Watson, GW, Nature of the band gap of Tl2O3, PHYSICAL REVIEW B, 83, 23, 233202, 2011en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/57244
dc.descriptionPUBLISHEDen
dc.description.abstractAbstract: The ground state electronic structure of thallic oxide has been a source of controversy in the literature, with Tl2O3 reported to be either a degenerate n-type semiconductor or an intrinsic semimetal with no band gap. Using a screened hybrid density functional theory (DFT) approach, we show that Tl2O3 is a semiconductor with a predicted band gap of 0.33 eV. We rationalize the large optical band gaps reported in experimental studies and demonstrate that previous "standard" DFT approaches wrongly predict Tl2O3 to be a semimetal. Doubly ionized oxygen vacancies are shown to be the origin of the high carrier concentrations seen experimentally.en
dc.description.sponsorshipThis work was supported by SFI through the PI programme (PI Grant Nos. 06/IN.1/I92 and 06/IN.1/I92/EC07).en
dc.language.isoenen
dc.relation.ispartofseriesPHYSICAL REVIEW Ben
dc.relation.ispartofseries83en
dc.relation.ispartofseries23, 233202en
dc.rightsYen
dc.subjectCondensed matter physicsen
dc.subjectTl2O3en
dc.titleNature of the band gap of Tl2O3en
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/watsongen
dc.identifier.rssinternalid73763en
dc.contributor.sponsorGrantNumber06/IN.1/I92en
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://dx.doi.org/10.1103/PhysRevB.83.233202en


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