IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v98y2025i4d10.1140_epjb_s10051-025-00909-2.html
   My bibliography  Save this article

Engineering optoelectronic properties of the Pb-free perovskite FASiBr3 − XIX (X = 0, 1, 2 or 3) for photovoltaic applications: first principle analysis

Author

Listed:
  • Youssef El Arfaoui

    (Ibn Zohr University)

  • Mohammed Khenfouch

    (Ibn Zohr University)

  • Nabil Habiballah

    (Ibn Zohr University)

  • Simone Giusepponi

    (Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), CR Casaccia)

Abstract

Lead-free perovskites have become a potential candidate for the development of the photovoltaic field. Here, we explored the structural and optoelectronic characteristics of silicon-perovskite FASiBr3 − XIX (X = 0, 1, 2 or 3) for solar device applications. Density functional theory has been applied. The band structure shows that FASiBr3 FASiBr2I, FASiBrI2 and FASiI3 have a semiconductor nature with a direct band gap of (2.09 eV) (2.60 eV) PBE(HSE), (1.90 eV) (2.38 eV) PBE(HSE), (1.71 eV) (2.12 eV) PBE(HSE) and 1.60 eV (2.08) PBE(HSE), respectively. In addition, the studied perovskites also exhibited great optical properties including, high absorption; moreover, we showed that the substitution of Br by I in FASiBr3 perovskite can considerably enhance the optical behavior. The dielectric function showed that the edge of absorption of Br-substituted I in FASiBr3 perovskite was shifted towards the low energy zone (red-shift) compared to FASiBr3. As a result, FASiI3 experiences greater absorption capability than its FASiBr3 counterpart. These analyses indicate that FASiI3 is the best candidate for use as a Pb-free material for perovskite solar cells. Graphical abstract

Suggested Citation

  • Youssef El Arfaoui & Mohammed Khenfouch & Nabil Habiballah & Simone Giusepponi, 2025. "Engineering optoelectronic properties of the Pb-free perovskite FASiBr3 − XIX (X = 0, 1, 2 or 3) for photovoltaic applications: first principle analysis," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(4), pages 1-15, April.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:4:d:10.1140_epjb_s10051-025-00909-2
    DOI: 10.1140/epjb/s10051-025-00909-2
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/s10051-025-00909-2
    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/s10051-025-00909-2?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

    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:98:y:2025:i:4:d:10.1140_epjb_s10051-025-00909-2. 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.