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First-principles investigations of physical properties of CdXP2 (X = Si, Ge, and Sn) ternary chalcopyrite

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Abstract

In the present work, we present a theoretical study of the physical properties of ternary CdXP2 (X: Si, Ge, and Sn) chalcopyrite materials through the full-potential linearized augmented plane wave method. The generalized gradient approximations of Perdew, Burke, and Ernzerhof have been used to handle the exchange–correlation potential. Moreover, the electronic structure calculations are further improved through the modified Becke Johnson potential. Our calculations for the structural parameters of the studied compounds are found well-matching with the literature. Investigations of the electronic properties of the considered compounds have been executed through the calculation of the band structure. We observe that our compounds are semiconductors characterized by a direct energy gap between the Γ-Γ symmetry points. The optical constants, including the dielectric functions, were calculated for energy up to 30 eV. Using the GIBBS program, which is based on the quasi-harmonic model of Debye, we have investigated the thermodynamic behavior of the considered chalcopyrite under pressure and temperature effects. The variation of the volume, bulk modulus, and temperature-dependent Debye temperature and heat capacities for different pressures are estimated.

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Data sharing not applicable to this article as no datasets were generated or analysed during the current study.

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Acknowledgements

The author Bin-Omran acknowledges Researchers Supporting Project number (RSP-2023R82), King Saud University, Riyadh, Saudi Arabia. The work of the author (Bakhtiar Ul Haq) from the Jeju National University was supported by the Brain Pool program (No. 2022H1D3A2A02063677) and Basic Science Research Program (No. 2020R1I1A3A04038112) through the National Research Foundation of Korea (NRF).

Funding

This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

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Authors and Affiliations

  1. Laboratoire de Physicochimie des Matériaux, Université Chadli Bendjedid, El Tarf, Algeria

    N. Taguida

  2. Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria

    S. Benlamari, H. Meradji, Z. Chouahda, S. Ghemid & M. Gasmi

  3. Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000, Mascara, Algeria

    R. Khenata

  4. Faculty of Science Education, Jeju National University, Jeju, 63243, Republic of Korea

    Bakhtiar Ul Haq

  5. Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    Bakhtiar Ul Haq

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

    S. Bin-Omran

Authors
  1. N. Taguida
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  4. Z. Chouahda
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  9. S. Bin-Omran
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Contributions

All authors contributed to the study conception and design. Data collection and analysis were performed by [NT], [SB], [MG], [SG], and [ZC]. The first draft of the manuscript was written by [HM] [BUH], and all authors commented on previous versions of the manuscript. RK and BO Supervising, Reviewing and Editing. All authors read and approved the final manuscript.

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Correspondence to H. Meradji.

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Taguida, N., Benlamari, S., Meradji, H. et al. First-principles investigations of physical properties of CdXP2 (X = Si, Ge, and Sn) ternary chalcopyrite. Indian J Phys 97, 3887–3900 (2023). https://doi.org/10.1007/s12648-023-02725-9

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