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Electronic structures and optical responses of Sb2S3, Ag2S, AgSbS2, and Ag3SbS3 compounds: an assessment of DFT calculations

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Abstract

A DFT investigation was made to explore the electronic structures and optical responses of the binary antimony compounds Sb2S3 and Ag2S and their ternary compounds AgSbS2 and Ag3SbS3. The electronic band structures and state densities have revealed indirect and direct band gaps of 1.492 eV and 1.64 eV for Ag3SbS3 and AgSbS2, respectively, while direct band gap of 1.546 eV and 1.18 eV are obtained for the binary Sb2S3 and Ag2S. We distinguish the role of the Sb antimony atom that can plays an important role in the bond stabilization of the studied compounds. The optoelectronic efficiency was also determined by calculating various optical parameters as a function of wavelength. Our results are in good agreement with the available theoretical and experimental data. Overall, the results suggest that these materials are potential candidates for photovoltaic applications.

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Authors and Affiliations

  1. Department of Physics, Faculty of Sciences, Dr. Moulay, Tahar University of Saida, Saida, Algeria

    A. Benslimane, S. Kouidri, S. Meliani & M. Ould Moussa

  2. Laboratory of Physico-Chemical Studies (LEPC), Faculty of Sciences, Dr. Moulay, Tahar University of Saida, Saida, Algeria

    A. Benslimane, M. El Keurti, S. Meliani & M. Ould Moussa

  3. Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences, Djillali Liabès University of Sidi Bel-Abbès, Sidi Bel-Abbès, Algeria

    H. Rached

  4. Department of Physics, Faculty of Exact Sciences and Informatics, Hassiba Benbouali University of Chlef, Chlef, Algeria

    H. Rached

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  1. A. Benslimane
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  2. S. Kouidri
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  3. H. Rached
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  4. M. El Keurti
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Correspondence to H. Rached.

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Benslimane, A., Kouidri, S., Rached, H. et al. Electronic structures and optical responses of Sb2S3, Ag2S, AgSbS2, and Ag3SbS3 compounds: an assessment of DFT calculations. Indian J Phys 98, 955–966 (2024). https://doi.org/10.1007/s12648-023-02884-9

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