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First-principles investigations of structural, optoelectronic and thermoelectric properties of Cu-based chalcogenides compounds

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Abstract

The structural, electronic, optical and thermoelectric properties of copper-based ternary chalcogenides ACuSe2 (A = Sc, Y and La) were investigated within the framework of the density functional theory (DFT). The electronic band structures and density of states exhibit that ScCuSe2 and YCuSe2 have the indirect band gaps, while LaCuSe2 displays a direct band gap-type transition. The band structure calculations agree well with other results in the literature. The optical behavior of the studied materials was analyzed in terms of dielectric functions, refractive index, extinction coefficient, absorption coefficient, optical conductivity, reflectivity and energy loss factor. The refractive indices increase to the maximum values of 4.4, 4 and 4.1 at the short infrared and visible wavelengths for ScCuSe2, YCuSe2 and LaCuSe2, respectively. Then, they decrease to get a value below 1.0 at the UV wavelengths. Moreover, the material response with temperature was investigated by Seebeck coefficient, figure of merit, specific heat capacity, power factor, thermal conductivity and susceptibility. The high Seebeck effect and large power factor values confirm the efficiency of these materials in thermoelectric energy converter technology. Among the three studied ternary materials, YCuSe2 has the highest value of dimensionless figure of merit of 0.45 at room temperature. These results would probably provide a new route to the experimentalists for the potential usage and applications of ScCuSe2, YCuSe2 and LaCuSe2 in thermoelectric and optoelectronic devices.

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  1. Laboratory of Condensed Matter Physics and Nanomaterials for Renewable Energy, University Ibn Zohr, 80000, Agadir, Morocco

    Merieme Benaadad, Abdelhakim Nafidi, Samir Melkoud & Driss Soubane

  2. Department of Physics, Abdul Wali Khan University, Mardan, 23200, Pakistan

    Muhammad Salman Khan

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  1. Merieme Benaadad
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  2. Abdelhakim Nafidi
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Benaadad, M., Nafidi, A., Melkoud, S. et al. First-principles investigations of structural, optoelectronic and thermoelectric properties of Cu-based chalcogenides compounds. J Mater Sci 56, 15882–15897 (2021). https://doi.org/10.1007/s10853-021-06325-y

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