Mechanochemical synthesis and crystal structure evaluation of Na2ZnSnS4

dc.contributor.authorHeppke, Eva M.
dc.contributor.authorBredow, Thomas
dc.contributor.authorLerch, Martin
dc.date.accessioned2022-12-23T09:36:34Z
dc.date.available2022-12-23T09:36:34Z
dc.date.issued2022-09-02
dc.description.abstractPhase-pure and highly crystalline Na2ZnSnS4 was prepared via a mechanochemical synthesis route. It crystallizes in the kesterite-type structure. The unusual large Debye-Waller factors of the sodium atoms were analyzed in detail, respecting also group-theoretical aspects. The results point to the existence of static disorder, mainly to the presence of various patterns of sodium ordering on a local scale. This is confirmed by quantum-chemical calculations at hybrid density-functional theory level. The dynamic atomic displacements due to phonons are much smaller than the observed Debye-Waller factors.en
dc.description.sponsorshipTU Berlin, Open-Access-Mittel – 2022
dc.identifier.eissn1521-3749
dc.identifier.issn0044-2313
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/17878
dc.identifier.urihttps://doi.org/10.14279/depositonce-16667
dc.language.isoen
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.subject.otherquaternary sulfidesen
dc.subject.othersolar cell materialsen
dc.subject.othermechanochemical synthesisen
dc.subject.otherRietveld refinementen
dc.subject.otherquantum-chemical calculationsen
dc.titleMechanochemical synthesis and crystal structure evaluation of Na2ZnSnS4en
dc.typeArticle
dc.type.versionpublishedVersion
dcterms.bibliographicCitation.articlenumbere202200216
dcterms.bibliographicCitation.doi10.1002/zaac.202200216
dcterms.bibliographicCitation.issue23
dcterms.bibliographicCitation.journaltitleZeitschrift für Anorganische und Allgemeine Chemie
dcterms.bibliographicCitation.originalpublishernameWiley
dcterms.bibliographicCitation.originalpublisherplaceNew York, NY
dcterms.bibliographicCitation.volume648
dcterms.rightsHolder.referenceCreative-Commons-Lizenz
tub.accessrights.dnbfree
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Chemie::FG Festkörperchemie
tub.publisher.universityorinstitutionTechnische Universität Berlin

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