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Computational determination of La substitution in promising XO2 (X = Ce, Zr, Sn): emerging materials for optoelectronic applications

Author

Listed:
  • Muhammad Moin

    (University of Engineering and Technology)

  • Abdul Waheed Anwar

    (University of Engineering and Technology)

  • Mehrunisa Babar

    (University of Engineering and Technology)

  • Anwar Ali

    (University of Engineering and Technology)

  • R. Bilal

    (University of Engineering and Technology)

Abstract

Cerium dioxide (CeO2), zirconium dioxide (ZrO2) and tin dioxide (SnO2) also known as ceria, are fascinating materials with a wide range of applications due to their unique properties. To investigate the doping response of La in of XO2 (X = Ce, Zr, Sn) generalized gradient approximation (GGA-PBEsol) based on CASTEP (Cambridge Serial Total Energy Package) code with ultra-soft pseudo-potential (USP) plane wave method is used. The incorporation of La in pure material shows a significant reduction of band gap and enhances the conductivity of the material. The bandgap narrowing primes to the maximum optical absorption in the visible light region. To assess the mechanical stability, the elastic responses, including the bulk Poisson's ratios, and Young's modulus calculate the significant hardness and ductile nature of the materials. The nature of the materials for optoelectronic applications, such as solar cells, is evident in the optical characteristics, including real and fictitious components of the dielectric constant, refractive index, absorption, and energy loss function. The computation of the structural, electronic, mechanical, and optical responses validates its significance for optoelectronic applications. Graphical abstract

Suggested Citation

  • Muhammad Moin & Abdul Waheed Anwar & Mehrunisa Babar & Anwar Ali & R. Bilal, 2024. "Computational determination of La substitution in promising XO2 (X = Ce, Zr, Sn): emerging materials for optoelectronic applications," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 97(2), pages 1-13, February.
    • Handle: RePEc:spr:eurphb:v:97:y:2024:i:2:d:10.1140_epjb_s10051-024-00657-9
    DOI: 10.1140/epjb/s10051-024-00657-9
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