IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v98y2025i8d10.1140_epjb_s10051-025-01022-0.html
   My bibliography  Save this article

Insight into the optoelectronic and thermochemical properties of LiXY2 (X = Ga, Ti; Y = S, Se, Te): a DFT study

Author

Listed:
  • Saloni Saloni

    (Sharda University)

  • Prabhat Ranjan

    (Manipal University Jaipur)

  • Tanmoy Chakraborty

    (Sharda University
    SVKM’s NMIMS (Deemed to be University))

Abstract

Structure, optoelectronic, and thermochemical characteristics of Li-based chalcopyrite materials LiXY2 (X = Ga, Ti; Y = S, Se, Te) are studied using DFT approach. Geometry optimization and modeling of LiXY2 are performed using several functionals like B3LYP/LANL2DZ, B3LYP/SDD, B3LYP/DEF2TZVP, CAM-B3LYP/LANL2DZ, CAM-B3LYP/SDD, CAM-B3LYP/DEF2TZVP, APFD/LANL2DZ, APFD/SDD, and APFD/DEF2TZVP within DFT framework and made a comparative analysis. It is found that functional B3LYP/DEF2TZVP provides the most suitable result. Using B3LYP/DEF2TZVP, the HOMO–LUMO gaps of LiGaS2, LiGaSe2 and LiGaTe2 are determined as 3.34, 3.08, and 2.72 eV, respectively, whereas for LiTiS2, LiTiSe2, and LiTiTe2, it is found as 2.71, 2.77, and 1.79 eV correspondingly, signifying their possible uses in optoelectronic devices and solar cells. It also specifies that the replacement of Ga with Ti in the host materials helps in the reduction of the energy gap, which exhibits its better absorption ability. The vertical ionization potential (VIP) as well as vertical electron affinity (VEA) of LiTiY2 are found lesser in magnitude in comparison with LiGaY2. LiTiTe2 exhibits the lowest VIP, whereas LiGaTe2 displays the maximum VEA, which indicates that LiTiTe2 and LiGaTe2 are suitable materials for hole and electron infusion, respectively. LiGaY2 shows a high electronegativity as compared to LiTiY2, which indicates that LiGaY2 offers advantages to enhance electron and hole mobility. The refractive index for LiGaY2 increases from LiGaS2 to LiGaSe2 to LiGaTe2, while for LiTiY2, the highest and the lowest magnitudes are observed for LiTiTe2 and LiTiSe2, respectively. Thermochemical properties of LiXY2 are also computed. Graphical abstract

Suggested Citation

  • Saloni Saloni & Prabhat Ranjan & Tanmoy Chakraborty, 2025. "Insight into the optoelectronic and thermochemical properties of LiXY2 (X = Ga, Ti; Y = S, Se, Te): a DFT study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(8), pages 1-16, August.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:8:d:10.1140_epjb_s10051-025-01022-0
    DOI: 10.1140/epjb/s10051-025-01022-0
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/s10051-025-01022-0
    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/s10051-025-01022-0?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

    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:8:d:10.1140_epjb_s10051-025-01022-0. 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.