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Predicting and Synthesizing Interface Stabilized 2D Layers

  • Danielle M. Hamann
    Danielle M. Hamann
    Department of Chemistry and Materials Science Institute, University of Oregon, 1253 University of Oregon, Eugene, Oregon 97403, United States
  • Sven P. Rudin
    Sven P. Rudin
    Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
    Institute for Materials Science, Los Alamos, New Mexico 87545, United States
  • Tomoya Asaba
    Tomoya Asaba
    Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
    More by Tomoya Asaba
  • Filip Ronning
    Filip Ronning
    Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
    Institute for Materials Science, Los Alamos, New Mexico 87545, United States
  • Dmitri Leo M. Cordova
    Dmitri Leo M. Cordova
    Department of Chemistry and Materials Science Institute, University of Oregon, 1253 University of Oregon, Eugene, Oregon 97403, United States
  • Ping Lu
    Ping Lu
    Sandia National Laboratories, Albuquerque, New Mexico 87185, United States
    More by Ping Lu
  • , and 
  • David C. Johnson*
    David C. Johnson
    Department of Chemistry and Materials Science Institute, University of Oregon, 1253 University of Oregon, Eugene, Oregon 97403, United States
    *Email: [email protected]
Cite this: Chem. Mater. 2021, 33, 13, 5076–5084
Publication Date (Web):June 23, 2021
https://doi.org/10.1021/acs.chemmater.1c01064
Copyright © 2021 American Chemical Society

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    Abstract

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    The compound (Pb2MnSe3)0.6VSe2 was predicted to be kinetically stable based on density functional theory (DFT) calculations on an island of Pb2MnSe3 between layers of VSe2. This approach provides a high degree of freedom by not forcing interlayer lattice match, making it ideal to investigate the likelihood of formation of new incommensurate layer misfit structures. The free space around the island is critical, as it allows atoms to diffuse and hence exploring the local energy landscape around the initial configuration. (Pb2MnSe3)0.6VSe2 was synthesized via a near diffusionless reaction from precursors where a repeating sequence of elemental layers matches the local composition and layer sequence of the predicted compound. The VSe2 layer consists of a Se–V–Se trilayer with octahedral coordination of the V atoms. The Pb2MnSe3 layer consists of three rock-salt-like planes, with a MnSe layer between the planes of PbSe. The center MnSe plane stabilizes the puckering of the outer PbSe layers. Electrical properties indicate that (Pb2Mn1Se3)0.6VSe2 undergoes a charge density wave transition at ∼100 K and orders ferromagnetically at 35 K. The combination of theory and experiment enables a faster convergence to new heterostructures than either approach in isolation.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.chemmater.1c01064.

    • Details of calculations for depositions of initial precursors; details of experimental methods; and Hall resistivity versus field data (PDF)

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    Cited By

    This article is cited by 4 publications.

    1. Lucas T. Alameda, Katelyn J. Baumler, Rowan R. Katzbaer, Raymond E. Schaak. Soft Chemistry of Hard Materials: Low-Temperature Pathways to Bulk and Nanostructured Layered Metal Borides. Accounts of Chemical Research 2023, 56 (23) , 3515-3524. https://doi.org/10.1021/acs.accounts.3c00579
    2. Fischer G. Harvel, Mellie Lemon, Renae N. Gannon, Sven P. Rudin, Ping Lu, Hannah R. Blackwood, David C. Johnson. 1T-FeSe2 Layers in (PbSe)1+δ(FeSe2)n─An Interlayer-Stabilized 2D Structure. Chemistry of Materials 2023, 35 (18) , 7521-7528. https://doi.org/10.1021/acs.chemmater.3c01096
    3. J. Christian Schön. Structure prediction in low dimensions: concepts, issues and examples. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2023, 381 (2250) https://doi.org/10.1098/rsta.2022.0246
    4. Mellie Lemon, Fischer G. Harvel, Renae N. Gannon, Ping Lu, Sven P. Rudin, David C. Johnson. Targeted synthesis of predicted metastable compounds using modulated elemental reactants. Journal of Vacuum Science & Technology A 2023, 41 (2) https://doi.org/10.1116/6.0002260

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