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Structural electronic and optical properties of chalcopyrite compounds AuMTe2 (M = Ga, In) from first-principles calculation

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Abstract

This research explored the physical properties of AuMTe2 (M = Ga, In) chalcopyrite compound. We employ the full-potential linearized augmented plane wave (FP-LAPW) method in combination with the Tran-Blaha modified Becke–Johnson potential (TB-mBJ) as well as the generalized gradient approximation (GGA-PBE(96)), local density approximation (LDA) and Wu–Cohen generalized gradient approximation (WC-GGA) for the exchange–correlation potentials to analyze the structural, electronic and optical properties. The results are presented for lattice constant, bulk modulus, its pressure derivative, density of state (DOS) and optical properties. The structural and electronic outcomes obtained in this study align well with existing theoretical data. Our investigation revealed that the studied compounds exhibit a direct band gap, with average energy gaps of order of 0.281 eV for AuGaTe2 and 0.092 eV for AuInTe2 compounds, respectively. Optical properties, encompassing reflectivity R(w), absorption coefficient α(ω), refractive index n(ω), optical conductivity σ(ω), extinction coefficient k(ω) and energy loss function L(ω) are determined from real and imaginary parts of the computed dielectric function within the frameworks of the modified Becke–Johnson plus PBE-GGA(96), LDA and WC-GGA exchange–correlation potentials. The computed optical properties reveal minimal energy loss and reflectivity, alongside satisfactory absorption capability and optical conductivity within the infrared and visible spectral regions. These findings indicate potential applications in fields such as infrared absorption technologies and optoelectronic industries. This marks the initial quantitative theoretical forecast of the optical properties for these chalcopyrite compounds, necessitating experimental confirmation.

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Acknowledgements

Author Bin-Omran acknowledges researchers supporting Project number (RSP2023R82), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Semiconductor Laboratory, Physics Department, Faculty of Sciences, Badji Mokhtar Annaba University, B.O. 12, 23000, Annaba, Algeria

    K. Beggas

  2. Radiations Physics Laboratory, Physics Department, Faculty of Sciences, Badji Mokhtar Annaba University, B.O. 12, 23000, Annaba, Algeria

    N. Boucerredj, S. Ghemid, Z. Chouahda & H. Meradji

  3. Quantum Matter Physics Laboratory and Mathematic Modelisation, Mascara University, 29000, Mascara, Algeria

    R. Khenata

  4. Department of Physics and Astronomy, College of Science, King Saud University, Riadh, Saudi Arabia

    S. Bin Omran

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  1. K. Beggas
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  2. N. Boucerredj
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  3. S. Ghemid
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  4. Z. Chouahda
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  5. H. Meradji
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  7. S. Bin Omran
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Correspondence to N. Boucerredj.

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Beggas, K., Boucerredj, N., Ghemid, S. et al. Structural electronic and optical properties of chalcopyrite compounds AuMTe2 (M = Ga, In) from first-principles calculation. Indian J Phys (2023). https://doi.org/10.1007/s12648-023-03049-4

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