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Two-dimensional materials by large-scale computations and chemical exfoliation of layered solids
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering. (Wallenberg Initiative Materials Science for Sustainability (WISE))ORCID iD: 0000-0002-1345-0006
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5730-4521
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. (Wallenberg Initiative Materials Science for Sustainability (WISE))ORCID iD: 0000-0001-9140-6724
Linköping University, Department of Physics, Chemistry and Biology, Materials design. Linköping University, Faculty of Science & Engineering. (Wallenberg Initiative Materials Science for Sustainability (WISE))
2024 (English)In: Science, ISSN 0036-8075, E-ISSN 1095-9203, Vol. 383, no 6688, p. 1210-1215Article in journal (Refereed) Published
Abstract [en]

MXenes are a family of two-dimensional (2D) materials typically formed by etching the A element from a parent MAX phase. Computational screening for other 3D precursors suitable for such exfoliation is challenging because of the intricate chemical processes involved. We present a theoretical approach for predicting 2D materials formed through chemical exfoliation under acidic conditions by identifying 3D materials amenable for selective etching. From a dataset of 66,643 3D materials, we identified 119 potentially exfoliable candidates, within several materials families. To corroborate the method, we chose a material distinctly different from MAX phases, in terms of structure and chemical composition, for experimental verification. We selectively etched Y from YRu2Si2, resulting in 2D Ru2SixOy. The high-throughput methodology suggests a vast chemical space of 2D materials from chemical exfoliation.

Place, publisher, year, edition, pages
AMER ASSOC ADVANCEMENT SCIENCE , 2024. Vol. 383, no 6688, p. 1210-1215
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-206765DOI: 10.1126/science.adj6556ISI: 001273082800014PubMedID: 38484064OAI: oai:DiVA.org:liu-206765DiVA, id: diva2:1892491
Note

Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [2019.0433, KAW 2020.0033]; Goeran Gustafsson Foundation for Research in Natural Sciences and Medicine; Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials at Linkoeping University, Faculty Grant [SFO-Mat-LiU 2009-00971]; Foundation for Strategic Research [RIF21-0026]; European Union(ERC) [MULTI2D, 101087713]; Swedish Research Council [2021-00171, 2022-06725, 2018-05973]

Available from: 2024-08-27 Created: 2024-08-27 Last updated: 2024-08-27

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