IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v90y2017i8d10.1140_epjb_e2017-80152-2.html
   My bibliography  Save this article

Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies

Author

Listed:
  • Vladimir A. Saleev

    (Samara National Research University – 34)

  • Alexandra V. Shipilova

    (Samara National Research University – 34)

  • Davide M. Proserpio

    (Samara Center for Theoretical Materials Science (SCTMS), Samara National Research University – 34
    Università degli Studi di Milano, Dipartimento di Chimica – via Golgi, 19)

  • Giuseppe Fadda

    (Research and Education Center for Physics of Open Nonequilibrium Systems, Samara National Research University – 34)

Abstract

We study the structural, elastic, vibrational, electronic, and optical properties of six new silicon and germanium allotropes using ab initio quantum mechanical methods. These allotropes have been found first for carbon by using topological methods on a large sample of zeolites; this is extended here to Si and Ge, given their chemical similarity with C and their importance for the semiconductor industry and for photovoltaics. Some Si allotropes show excellent absorbance of solar light, making them an interesting alternatives to amorphous Si, whereas an allotrope of Ge has a very small band gap, in agreement with the metallic nature of amorphous Ge.

Suggested Citation

  • Vladimir A. Saleev & Alexandra V. Shipilova & Davide M. Proserpio & Giuseppe Fadda, 2017. "Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 90(8), pages 1-10, August.
  • Handle: RePEc:spr:eurphb:v:90:y:2017:i:8:d:10.1140_epjb_e2017-80152-2
    DOI: 10.1140/epjb/e2017-80152-2
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/e2017-80152-2
    File Function: Abstract
    Download Restriction: Access to the full text of the articles in this series is restricted.

    File URL: https://libkey.io/10.1140/epjb/e2017-80152-2?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
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    More about this item

    Keywords

    Solid State and Materials;

    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:spr:eurphb:v:90:y:2017:i:8:d:10.1140_epjb_e2017-80152-2. 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.springer.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.