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

• Published in: Indian journal of physics Vol. 98; no. 3; pp. 955 - 966
• Main Authors: Benslimane, A., Kouidri, S., Rached, H., El Keurti, M., Meliani, S., Ould Moussa, M.
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 01.03.2024; Springer Nature B.V
• Subjects: Antimony compounds; Astrophysics and Astroparticles; Energy gap; Mathematical analysis; Optoelectronics; Original Paper; Physics; Physics and Astronomy; Photovoltaic applications; Optical responses; DFT
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-023-02884-9

A DFT investigation was made to explore the electronic structures and optical responses of the binary antimony compounds Sb 2 S 3 and Ag 2 S and their ternary compounds AgSbS 2 and Ag 3 SbS 3 . The electronic band structures and state densities have revealed indirect and direct band gaps of 1.492 eV and 1.64 eV for Ag 3 SbS 3 and AgSbS 2 , respectively, while direct band gap of 1.546 eV and 1.18 eV are obtained for the binary Sb 2 S 3 and Ag 2 S. 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.