IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v12y2021i1d10.1038_s41467-021-25310-2.html
   My bibliography  Save this article

Identification of two-dimensional layered dielectrics from first principles

Author

Listed:
  • Mehrdad Rostami Osanloo

    (The University of Texas at Dallas)

  • Maarten L. Van de Put

    (The University of Texas at Dallas)

  • Ali Saadat

    (The University of Texas at Dallas)

  • William G. Vandenberghe

    (The University of Texas at Dallas)

Abstract

To realize effective van der Waals (vdW) transistors, vdW dielectrics are needed in addition to vdW channel materials. We study the dielectric properties of 32 exfoliable vdW materials using first principles methods. We calculate the static and optical dielectric constants and discover a large out-of-plane permittivity in GeClF, PbClF, LaOBr, and LaOCl, while the in-plane permittivity is high in BiOCl, PbClF, and TlF. To assess their potential as gate dielectrics, we calculate the band gap and electron affinity, and estimate the leakage current through the candidate dielectrics. We discover six monolayer dielectrics that promise to outperform bulk HfO2: HoOI, LaOBr, LaOCl, LaOI, SrI2, and YOBr with low leakage current and low equivalent oxide thickness. Of these, LaOBr and LaOCl are the most promising and our findings motivate the growth and exfoliation of rare-earth oxyhalides for their use as vdW dielectrics.

Suggested Citation

  • Mehrdad Rostami Osanloo & Maarten L. Van de Put & Ali Saadat & William G. Vandenberghe, 2021. "Identification of two-dimensional layered dielectrics from first principles," Nature Communications, Nature, vol. 12(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-25310-2
    DOI: 10.1038/s41467-021-25310-2
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-021-25310-2
    File Function: Abstract
    Download Restriction: no
    File URL: https://libkey.io/10.1038/s41467-021-25310-2?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-25310-2. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.