IDEAS home Printed from https://ideas.repec.org/a/wsi/ijmpcx/v34y2023i05ns0129183123500626.html
   My bibliography  Save this article

Systematic investigation of the mechanical, electronic structure and optical properties of halide double perovskite Cs2BSbBr6 (B = Li, Na, K, Rb) with first-principles method

Author

Listed:
  • Gui Yang

    (School of Mechanical and Electrical Engineering, Chuzhou University, Chuzhou 239000, P. R. China)

  • Yanhong Yao

    (��School of Mathematics and Statics, Anyang Normal University, Anyang 455000, P. R. China)

  • HuiJuan Geng

    (��School of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, P. R. China)

  • Jing Zhang

    (��School of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, P. R. China)

  • Di Yuan

    (��School of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, P. R. China)

Abstract

Halide double perovskite Cs2BMX6 possesses excellent photoelectronic properties. The material properties would have been markedly influenced by the variant electronic structures if the chemical elements of B, M and X had been changed. In this paper, we have a systematic investigation on the mechanical, electronic structure and optical properties of Cs2BSbBr6 (B=Li, Na, K, Rb) using first-principles method. The results show that Cs2LiSbBr6 and Cs2NaSbBr6 are indirect band gap semiconductors, while Cs2KSbBr6 and Cs2RbSbBr6 are direct band gap semiconductors. The band gap values of Cs2BSbBr6 (B = Li, Na, K, Rb) are 2.81, 2.96, 3.37 and 3.36eV, respectively. It is worth noting that the band gap value of Cs2BSbBr6 increases with the increased atomic number of B (Li–Na–K–Rb) atoms. Due to the inter-band transition of electrons, the strong absorption spectrum occurs in the visible region. These physical and electronic properties of Cs2BSbBr6 provide references for the potential applications.

Suggested Citation

  • Gui Yang & Yanhong Yao & HuiJuan Geng & Jing Zhang & Di Yuan, 2023. "Systematic investigation of the mechanical, electronic structure and optical properties of halide double perovskite Cs2BSbBr6 (B = Li, Na, K, Rb) with first-principles method," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 34(05), pages 1-10, May.
    • Handle: RePEc:wsi:ijmpcx:v:34:y:2023:i:05:n:s0129183123500626
    DOI: 10.1142/S0129183123500626
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0129183123500626
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0129183123500626?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.

    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:wsi:ijmpcx:v:34:y:2023:i:05:n:s0129183123500626. 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: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/ijmpc/ijmpc.shtml .

    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.