Unusual thermo-mechanical properties of the Janus Mo2ScC2OH MXene monolayer

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dc.contributor.authorBölen, Emre
dc.contributor.authorDeligöz, Engin
dc.date.accessioned2024-04-18T13:05:56Z
dc.date.available2024-04-18T13:05:56Z
dc.date.issued2023
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractIn this study, we investigated the structural, electronic, mechanical, dynamical, and thermal properties of the Janus Mo2ScC2OH MXene monolayer using ab initio calculations based on density functional theory. The results showed that Janus Mo2ScC2OH is metallic and mechanically stable. We found that Mo2ScC2OH has high Poisson's ratio. Phonon dispersion calculations revealed that there are no imaginary frequencies, suggesting that the Janus Mo2ScC2OH monolayer is dynamically stable. Debye temperature, Grüneisen parameters, thermodynamic properties, and lattice thermal conductivity have also been calculated. The results revealed that Mo2ScC2OH has high negative Grüneisen parameters, indicating that it could be a negative thermal expansion material. Additionally, we noted that the Janus Mo2ScC2OH monolayer exhibits a relatively low lattice thermal conductivity, with a notable contribution from the ZA mode.
dc.identifier.doi10.1039/d3cp01698f
dc.identifier.endpage30923en_US
dc.identifier.issn1463-9076
dc.identifier.issue45en_US
dc.identifier.pmid37937331
dc.identifier.scopusqualityQ1
dc.identifier.startpage30914en_US
dc.identifier.urihttps:/dx.doi.org10.1039/d3cp01698f
dc.identifier.urihttps://hdl.handle.net/20.500.12451/11647
dc.identifier.volume25en_US
dc.identifier.wosWOS:001100795900001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectUnusual Thermo-mechanical
dc.subjectMo2ScC2OH MXene
dc.titleUnusual thermo-mechanical properties of the Janus Mo2ScC2OH MXene monolayer
dc.typeArticle

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