Engineering

A Theoretical Study for Investigation of Structural, Optical, Electronic, and Mechanical Properties of Double Perovskites Halide for Solar Cell Application

Authors

  • Ali Yaqoob

    The University of Lahore, Sargodha campus
    Author

  • Nawishta Jabeen

    Fatima Jinnah Women University, Rawalpindi
    Author

  • Imtiaz Ahmad Khan

    The University of Lahore, Sargodha campus
    Author

  • Ameer Hamza

    The University of Lahore, Sargodha campus
    Author

  • Irfan Haider

    The University of Lahore, Sargodha campus
    Author

  • Fatima Kainat

    The University of Lahore, Sargodha campus
    Author

  • Ahmad Hussain

    The University of Lahore, Sargodha campus
    Author

DOI:

https://doi.org/10.71107/8z89j617

Keywords:

Band-structure, Double perovskite , Optical

Abstract

For the calculation of structural, optical, electronic and mechanical properties of a X2ScTlI6 with X = Cs, Li, Na and K possessing a cubic (2 2 5) structure a density functional theory (DFT) approach has been employed. The Perdew–Burke–Ernzerhof (PBE) approach and alongside generalized gradient approximation (GGA) are employed to investigate the structural, bandgap topologies, density of states and optical parameters of the compounds. High values of optical parameters like absorption (α = 105 cm−1) with direct band gap in semiconductor range of (2.05 eV to 2.42 eV) along with enhanced dielectric functions, refractive index, reflectivity, extinction coefficient, in the spectra of visible and ultraviolet region is observed and total and partial densities of states are also investigated for application in optoelectronic devices such as solar cells. The Pugh's ratio indicates these materials exhibit a nature that is also beneficial for solar cells, especially in applications requiring flexibility and mechanical durability.

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Author Biographies

  • Ali Yaqoob, The University of Lahore, Sargodha campus

    MPhil research student at UOL

  • Nawishta Jabeen, Fatima Jinnah Women University, Rawalpindi

    Dr. Nawishta is the head of Physics department at Fatima Jinnah Women University Rawalpindi

  • Imtiaz Ahmad Khan, The University of Lahore, Sargodha campus

    Mr. Imtiaz is research assistant at UOL

  • Ameer Hamza, The University of Lahore, Sargodha campus

    MPhil research student at UOL

  • Irfan Haider, The University of Lahore, Sargodha campus

    MPhil research student

  • Fatima Kainat, The University of Lahore, Sargodha campus

    Lecturer Physics at UOL

  • Ahmad Hussain, The University of Lahore, Sargodha campus

    Dr. Ahmad is the head department of Physics at UOL

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Published

2025-04-30

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Data will be made available on request from corresponding author

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Copyright (c) 2025 Ali Yaqoob, Nawishta Jabeen, Imtiaz Ahmad Khan, Ameer Hamza, Irfan Haider, Fatima Kainat, Ahmad Hussain (Author)

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