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Ab initio prediction of the structural, optoelectronic and thermoelectric properties of double half-Heusler (DHH) ScXRh2Bi2 (X = Nb, Ta) alloys DFT study results

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Abstract

The physical performance of the double half-Heusler compounds, namely ScNbRh2Bi2 and ScTaRh2Bi2 based on structural, electronic, optical and thermoelectric properties, has been investigated. The information gathered showed that both substances are stable nonmagnetic alloys. The electronic characteristics of ScNbRh2Bi2 and ScTaRh2Bi2 exhibit direct energy band gaps of 0.629 and 0.903 eV, respectively. The optical properties reveal a high absorption coefficient that increases steadily over the visible light spectrum. These substances also have high visible-spectrum reflectivity, making them perfect for optoelectronic uses like solar and photovoltaic cells. Furthermore, these materials are an extraordinary possibility for thermoelectric applications because of their high figure of legitimacy and Seebeck coefficient (S) values. However, there are no hypothetical or exploratory data for these compounds to compare with what we reported. We think that the ongoing review will be beneficial for upcoming experimenters trying to tentatively assemble these synthetic compounds.

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Acknowledgements

Researchers are supporting project number (RSP2024R82) at King Saud University in Riyadh, Saudi Arabia. The author BOUDJELAL Mokhtar acknowledges the financial supporting project number (B00L02UN290120210002), Mascara University, Algeria. The authors acknowledge the helps of Prof. Nacer Badi from Tabuk University, Saudi Arabia, and Prof. Bakhtiar Ul Haq from Jeju National University, Republic of Korea, for their careful reading of the paper.

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Authors and Affiliations

  1. Laboratoire de Physique Quantique de La Matière Et de La Modélisation Mathématique (LPQ3M), Université de Mascara, 29000, Mascara, Algeria

    M. Boudjelal, K. Bouhadjer & R. Khenata

  2. Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, 27000, Mostaganem, Algeria

    M. Matougui & S. Bentata

  3. Department of Physics, School of Chemical Engineering and Physical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India

    V. Srivastata

  4. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia

    S. Bin-Omran

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  1. M. Boudjelal
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Correspondence to M. Boudjelal.

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Boudjelal, M., Bouhadjer, K., Matougui, M. et al. Ab initio prediction of the structural, optoelectronic and thermoelectric properties of double half-Heusler (DHH) ScXRh2Bi2 (X = Nb, Ta) alloys DFT study results. Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03073-y

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