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Experimental and theoretical study of crystal structure and bandgap of CdBi2S4

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cris.lastimport.scopus2024-02-12T20:11:01Z
dc.abstract.enIn this study, we present a new way of solid state synthesis of single crystals of CdBi2S4. Moreover, we compare the results of both experimental and theoretical studies of crystal structure and energy bandgap of this compound. Obtained single crystals are characterized by X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. The presence of single crystals of the title compound is confirmed by the X-ray diffraction studies. The resolved crystal structure agrees with the one already reported for CdBi2S4. SEM images show the compositional homogeneity of obtained crystals and EDX investigation confirms the elemental composition of CdBi2S4. Moreover, the Uspex algorithm is used for crystal structure prediction of this compound to check for potential polymorphs. Results of action of the Uspex algorithm suggest the existence of a new monoclinic phase different than that observed experimentally. Ab initio calculations were used to study the band structure of the theoretical crystal structure of CdBi2S4 using GGA-PBE and HSE06 approximations. The energy bandgap of bulk CdBi2S4 was also studied experimentally with the Tauc method, yielding a value of 1.42 ​eV, showing the potential of this compound for applications in photovoltaics.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorKrawczyk, Krzysztof
dc.contributor.authorSutuła, Szymon
dc.contributor.authorMatyszczak, Grzegorz
dc.date.accessioned2024-01-25T00:07:52Z
dc.date.available2024-01-25T00:07:52Z
dc.date.copyright2021-10-29
dc.date.issued2022
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.versionFINAL_PUBLISHED
dc.description.volume305
dc.identifier.doi10.1016/J.JSSC.2021.122695
dc.identifier.issn0022-4596
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/106751
dc.identifier.weblinkhttps://api.elsevier.com/content/article/PII:S0022459621007404?httpAccept=text/xml
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Solid State Chemistry
dc.relation.pages122695
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.enCdBi2S4
dc.subject.enDensity functional theory
dc.subject.enSolid state synthesis
dc.subject.enTauc method
dc.subject.enUspex
dc.titleExperimental and theoretical study of crystal structure and bandgap of CdBi2S4
dc.typeJournalArticle
dspace.entity.typePublication