| Investigation of structural, optoelectronic, and transport properties of A2AuSbZ6 (A = Na, K, and Z = F, Cl) double perovskites for energy conversion applications |
Ahmad Usman1, Ahmad Ayyaz1
, Q. Mahmood2,3, Norah Algethami4, Safwat A. Mahmoud5, Imed Boukhris6, Afaf Khadr Alqorashi4 |
1Centre for Advanced Studies in Physics, GC University, Lahore, 54000, Pakistan
2Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia
3Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia
4Department of Physics, College of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia
5Center for Scientific Research and Entrepreneurship, Northern Border University, Arar 73213, Saudi Arabia
6Department. of Physics, Faculty of Science, King Khalid University, PO Box 960, Abha, Saudi Arabia |
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Received: June 27, 2024; Revised: September 6, 2024 Accepted: September 27, 2024. Published online: February 13, 2025. |
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| ABSTRACT |
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Halide-based double-perovskites have shown significant promise as compounds that can contribute to producing renewable energy. Their unique properties and characteristics allow them to address the issues of energy shortages. This study examined the physical properties of A2AuSbZ6 (A = Na, K, and Z = F, Cl) double perovskite halides, using first-principles calculations, which could apply to renewable energy devices. Thermoelectric and solar cell devices could benefit from these investigations. Goldschmidt's tolerance and octahedral factors demonstrate the structural stability of the studied halides. The values for the band gap of Na2AuSbF6, Na2AuSbCl6, K2AuSbF6, and K2AuSbCl6 are 1.30, 0.67, 1.26, and 0.96 eV, respectively. We have investigated the optical properties of incoming photons in the 0–6 eV energy range. The compounds under investigation exhibit transparency, significant light absorption, and minimal loss in the visible spectrum. Furthermore, the transport properties have been computed to demonstrate their potential for thermoelectric applications. The investigated perovskites exhibit relatively high ZT and power factor values. These findings indicate that these perovskites will greatly benefit future green energy sources. |
| Key words:
First-principles · Double perovskites · Electronic properties · Optoelectronic · Transport properties
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