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dc.contributor.authorWATSON, GRAEMEen
dc.contributor.authorSCANLON, DAVIDen
dc.contributor.authorSCANLON, DAVIDen
dc.date.accessioned2011-02-15T18:14:33Z
dc.date.available2011-02-15T18:14:33Z
dc.date.issued2010en
dc.date.submitted2010en
dc.identifier.citationScanlon, DO, Watson, GW, Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis, APPLIED PHYSICS LETTERS, 97, 2010, 131904en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/50588
dc.descriptionPUBLISHEDen
dc.description.abstractCu based I-III-VI2 materials have received much attention due to their utility in solar cell applications. The vast majority these studies have focused on materials with group IIIA cations as the trivalent metal. In this study we utilize the screened hybrid exchange functional, HSE06, to investigate the stability of CuScS2 in the crystal structures of all the other I-III-VI2 materials, and find that it preferentially forms in its own unique structure. We analyze the electronic structure and optical properties of CuScS2 and in light of this discuss its semiconducting ability.en
dc.description.sponsorshipThis work was supported by Science Foundation Ireland through the Principal Investigators program (PI Grant Nos. 06/IN.1/I92 and 06/IN.1/I92/EC07). Calculations were performed on the IITAC and Lonsdale supercomputers as maintained by TCHPC, and the Stokes supercomputer as maintained by ICHEC.en
dc.format.extent131904en
dc.language.isoenen
dc.relation.ispartofseriesAPPLIED PHYSICS LETTERSen
dc.relation.ispartofseries97en
dc.rightsYen
dc.subjectDFTen
dc.subjectCuScS2en
dc.subjectHSE06en
dc.subjectHybrid DFTen
dc.subjectSolar cellen
dc.subjectCondensed matter physicsen
dc.titleStability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysisen
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.rssinternalid71034en
dc.subject.TCDThemeNanoscience & Materialsen
dc.subject.TCDThemeSmart & Sustainable Planeten
dc.identifier.rssurihttp://dx.doi.org/10.1063/1.3491179en


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