K_(2)AgInCl_(6): a promising material for optoelectronic and thermoelectric applications (11 pages)

• S.M. Benchikh ^[1] ; M. Matougui ^[1] ; A. Messaoudi ^[1] ; B. Bouadjemi ^[1] ; A. Khatar ^[1] ; S. Haid ^[1] ; H. Bentahar ^[1] ; M. Houari ^[1] ; T. Lantri ^[1] ; S. Bentata ^[1]
  1. [1] Abdelhamid Ibn Badis University, Mostaganem, Algeria
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 71, Nº. 4, 2025
• Idioma: inglés
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• Resumen

  • Using the FP-LAPW method with the exchange and correlation potentials of the GGA and mBJ-GGA approximations, we have studied the structural, electronic, thermoelectric, and optical properties of the double perovskite halide compound K_(2)AgInCl_(6). Our results indicate that this compound is stable in the nonmagnetic phase and exhibits structural stability according to the normative values of the Goldsmith factor (t) and octahedral factor (μ). It is thermodynamically stable, as evidenced by a negative formation energy. K_(2)AgInCl_(6) acts as a semiconductor, displaying a direct band gap of 1.162 eV in GGA and 2.944 eV in mBJ-GGA. Thermoelectric analysis reveals excellent properties, with ZT values close to unity. However, the GGA approximation performs well at medium and high temperatures (300-800 K), while mBJ-GGA is more efficient at lower temperatures (50-100 K), with ZTs ranging from 0.73 to 0.7 for the latter approximation. In addition, K_(2)AgInCl_(6) shows transparency in the infrared and visible spectrums, as well as strong absorption and reflectivity in the UV spectrum, making it suitable for various applications, including in broadband solar cells to improve efficiency through extended absorption. In optoelectronics, it can serve as a UV light emitter in high-power LEDs and potentially as a UV filter to protect materials and people from harmful radiation.