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Effect of functional on structural, elastic stability, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels

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Abstract

Effect of functional on structural, elastic, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels has been realized by WIEN2k code. The lattice constant of MgY2Se4 is slightly greater than that of MgLu2Se4, and these quantities are slightly deviated from the experimental values, where the error does not exceed 1.3%. The cohesive energy proves that both spinels are chemically stable in the normal case, and this stability is more pronounced in MgLu2Y4. The large ionic radius of Lu compared to Y explains the high bulk modulus of MgY2Se4 as well as its hardness. The spinels under study have Г → Г direct band gap located between 1.178 and 1.4 eV for all the functionals, proving their semiconductor nature. Se-s, Y-d, Lu-d states in MgY2Se4 and MgLu2Se4 dominate the upper valence band, while the first conduction band located between Fermi level and 1.5 eV is empty. There is a strong coupling between Se-p–Lu-p sites for MgLu2Se4 and Se-p–Y-p states in MgY2Se4, which reflects their hybridization. The high absorption in the ultraviolet range, the band gap between 1 and 2.4 eV and the refractive index in the range of 2.29–2.61 favour these spinels as absorbers in solar cells. Peaks of all the optical quantities studied relating to the mBJ–GGA functional are shifted to the right compared with GGA and GGA+SO approximations. The thermoelectric parameters were investigated as a function of photon energy and temperature using GGA+SO functional.

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Acknowledgement

This work was funded by the Researchers Supporting Project No. RSPD2024R551, King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Physics, Faculty of Sciences, University of Mohamed Boudiaf, 28000, M’sila, Algeria

    K BOUFERRACHE

  2. Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1, 19000, Setif, Algeria

    M A GHEBOULI, M FATMI & T CHIHI

  3. Department of Chemistry, Faculty of Sciences, University of Mohamed Boudiaf, 28000, Msila, Algeria

    M A GHEBOULI

  4. Laboratory of Intelligent System (LSI), Faculty of Technology, University Ferhat Abbas of Setif 1, 19000, Setif, Algeria

    Y SLIMANI

  5. Laboratory for the Study of Surfaces and Interfaces of Solid Materials (LESIMS), University Ferhat Abbas of Setif 1, 19000, Setif, Algeria

    B GHEBOULI

  6. Department of Chemistry, College of Science, King Saud University, PO Box 2455, 11451, Riyadh, Saudi Arabia

    MOHAMED A HABILA & NOUF H ALOTAIBI

  7. Department of Biological and Chemical Engineering, Aarhus University, Norrebrogade 44, 8000, Aarhus C, Denmark

    MIKA SILLANPAA

  8. School of Technology, Woxsen University, 502345, Telangana, India

    MIKA SILLANPAA

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  1. K BOUFERRACHE
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Correspondence to M FATMI.

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BOUFERRACHE, K., GHEBOULI, M.A., SLIMANI, Y. et al. Effect of functional on structural, elastic stability, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels. Bull Mater Sci 47, 102 (2024). https://doi.org/10.1007/s12034-024-03196-2

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  • DOI: https://doi.org/10.1007/s12034-024-03196-2

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