Computational study of mechanical stability and phonon properties of MXenes Mo2ScC2T2(T = O and F): 2D materials

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dc.contributor.authorBölen, E.
dc.contributor.authorDeligöz, Engin
dc.date.accessioned2021-12-08T05:19:25Z
dc.date.available2021-12-08T05:19:25Z
dc.date.issued2021
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe structural, electronic, elastic, and phonon properties of pristine Mo2ScC2 and surface terminated Mo2ScC2T2 (T = O and F) were investigated by employing density functional theory calculations. Generalized gradient approximation was used to model exchange-correlation effects. The electronic band structure was calculated using both Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhof functional and found that all considered materials are metallic. Elastic constants, Young's moduli, shear moduli, in-plane stiffnesses, and Poisson's ratios were tabulated and showed that pristine Mo2ScC2 and surface terminated Mo2ScC2T2 satisfy the mechanical stability criteria. Furthermore, Mo2ScC2O2 has been found to be a significant candidate for ultrasensitive sensors due to its ultrahigh Young's modulus. The absence of the imaginary line in phonon band structures confirms the dynamic stability of Mo2ScC2, Mo2ScC2O2, and Mo2ScC2F2. Furthermore, Debye temperatures, phonon group velocities, thermodynamic properties, and Grüneisen parameters were calculated for Mo2ScC2 and Mo2ScC2O2. Finally, it is understood that Mo2ScC2 and Mo2ScC2O2 are suitable candidates for applications that require low thermal conductivity.
dc.identifier.doi10.1063/5.0055701
dc.identifier.endpage-en_US
dc.identifier.issn0021-8979
dc.identifier.issue6en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage-en_US
dc.identifier.urihttps:/dx.doi.org/ 10.1063/5.0055701
dc.identifier.urihttps://hdl.handle.net/20.500.12451/8886
dc.identifier.volume130en_US
dc.identifier.wosWOS:000683103600005
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAmerican Institute of Physics
dc.relation.ispartofJournal of Applied Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectComputational Study of Mechanical Stability
dc.subjectMo2ScC2T2(T = O and F)
dc.titleComputational study of mechanical stability and phonon properties of MXenes Mo2ScC2T2(T = O and F): 2D materials
dc.typeArticle

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