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dc.contributor.authorLimburn, Gregory
dc.contributor.authorDavies, Daniel
dc.contributor.authorLangridge, Neil
dc.contributor.authorMalik, Zahida
dc.contributor.authorWilliamson, Benjamin
dc.contributor.authorScanlon, David
dc.contributor.authorHyett, Geoffrey
dc.date.accessioned2023-02-10T12:37:52Z
dc.date.available2023-02-10T12:37:52Z
dc.date.created2022-03-07T09:57:22Z
dc.date.issued2022
dc.identifier.citationJournal of Materials Chemistry C. 2022, (10), 3784-3795.en_US
dc.identifier.issn2050-7526
dc.identifier.urihttps://hdl.handle.net/11250/3050028
dc.description.abstractFour novel compositions containing chalcogenide layers, adopting the Ba3M2O5M02Ch2 layered structure have been identified: Ba3Sc2O5Cu2Se2, Ba3Y2O5Cu2S2, Ba3Sc2O5Ag2Se2 and Ba3In2O5Ag2Se2. A comprehensive comparison of experimental and computational results providing the crystallographic and electronic structure of the compounds under investigation has been conducted. Materials were synthesised at 800 1C under vacuum using a conventional ceramic synthesis route with combination of binary oxide and chalcogenide precursors. We report their structures determined by Rietveld refinement of X-ray powder diffraction patterns, and band gaps determined from optical measurements, which range from 1.44 eV to 3.04 eV. Through computational modelling we can also present detailed band structures and propose that, based on their predicted transport properties, Ba3Sc2O5Ag2Se2 has potential as a visible light photocatalyst and Ba3Sc2O5Cu2Se2 is of interest as a p-type transparent conductor. These four novel compounds are part of a larger series of sixteen compounds adopting the Ba3M2O5M02Ch2 structure that we have considered, of which approximately half are stable and can be synthesized. Analysis of the compounds that cannot be synthesized from this group allows us to identify why compounds containing either M = La, or silver sulfide chalcogenide layers, cannot be formed in this structure type.en_US
dc.description.abstractInvestigation of factors affecting the stability of compounds formed by isovalent substitution in layered oxychalcogenides, leading to identification of Ba3Sc2O5Cu2Se2, Ba3Y2O5Cu2S2, Ba3Sc2O5Ag2Se2 and Ba3In2O5Ag2Se2en_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.rightsNavngivelse 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.no*
dc.titleInvestigation of factors affecting the stability of compounds formed by isovalent substitution in layered oxychalcogenides, leading to identification of Ba3Sc2O5Cu2Se2, Ba3Y2O5Cu2S2, Ba3Sc2O5Ag2Se2 and Ba3In2O5Ag2Se2en_US
dc.title.alternativeInvestigation of factors affecting the stability of compounds formed by isovalent substitution in layered oxychalcogenides, leading to identification of Ba3Sc2O5Cu2Se2, Ba3Y2O5Cu2S2, Ba3Sc2O5Ag2Se2 and Ba3In2O5Ag2Se2en_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionpublishedVersionen_US
dc.source.pagenumber3784-3795en_US
dc.source.journalJournal of Materials Chemistry Cen_US
dc.source.issue10en_US
dc.identifier.doi10.1039/d1tc05051f
dc.identifier.cristin2007938
dc.relation.projectNorges forskningsråd: 275810en_US
dc.relation.projectEU/758345en_US
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode1


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