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Computational Screening of Chalcogen-Terminated Inherent Multilayer MXenes and M<sub>2</sub>AX Precursors
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-2928-0993
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-1345-0006
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering.
2024 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 63, no 36, p. 16645-16654Article in journal (Refereed) Published
Abstract [en]

Sulfur-terminated single sheet (ss-)MXene was recently achieved by delamination of multilayered van der Waals bonded (vdW)-MXenes Nb2CS2 and Ta2CS2 synthesized through solid-state synthesis, rather than via the traditional way of selectively etching A-layers from the corresponding MAX phase. Inspired by this, we perform a computational screening study of vdW-MXenes M(2)CCh(2) isotypical to Nb2CS2 and Ta2CS2, with M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Mo, or W and Ch = S, Se, or Te. The thermodynamic stability of each vdW-MXene M(2)CCh(2) is assessed, and the dynamical stability of both vdW- and ss-MXene is considered through phonon dispersions. We predict seven stable vdW-MXenes, out of which four have not been reported previously, and one, V2CSe2, incorporates a new transition metal element into this family of materials. Electronic properties are presented for the vdW- and ss-forms of the stable vdW-MXenes, suggesting that the materials are either metallic, semimetallic, or semiconducting. In previous experimental reports the vdW-MXene Nb2CS2 is synthesized by manipulation of the corresponding M(2)AX phase Nb2SC. Therefore, we also evaluate the thermodynamic stability of the corresponding M(2)AX phases, identifying 15 potentially stable phases. Six of these are experimentally reported, leaving nine new M(2)AX phases for future experimental investigation.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2024. Vol. 63, no 36, p. 16645-16654
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Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-207448DOI: 10.1021/acs.inorgchem.4c01690ISI: 001300219000001PubMedID: 39186900OAI: oai:DiVA.org:liu-207448DiVA, id: diva2:1896344
Note

Funding Agencies|Goran Gustafsson Foundation for Research in Natural Sciences and Medicine; Knut and Alice Wallenberg Foundation (KAW) [2019.0433]; Swedish Research Council [2019-04233]

Available from: 2024-09-10 Created: 2024-09-10 Last updated: 2025-04-19Bibliographically approved

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Helmer, PernillaBjörk, JonasRosén, Johanna

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