| Study of electronic, optical, and thermoelectric aspects of double perovskites Rb2TlAsX6 (X = Cl, Br) for green energy applications: a DFT approach |
Ahmad Ayyaz1
, Ali El-Rayyes2, Hafiz Irfan Ali1, Imen Kebaili3, M. Basit Shakir1, Imam Saheb Syed4, Q. Mahmood5,6 |
1Centre for Advanced Studies in Physics, GC University Lahore, Lahore, 54000, Pakistan
2Center for Scientific Research and Entrepreneurship, Northern Border University, P.O. Box 132173213, Arar, Saudi Arabia
3Department of Physics, Faculty of Science, King Khalid University, P.O. Box 960, Abha, Saudi Arabia
4Department of Physical Sciences, Chemistry Division, College of Science, Jazan University, P.O. Box. 114, 45142, Jazan, Kingdom of Saudi Arabia
5Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia
6Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, 31441, Dammam, Saudi Arabia |
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Received: May 2, 2024; Revised: July 24, 2024 Accepted: August 6, 2024. Published online: February 26, 2025. |
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| ABSTRACT |
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The present study focuses on the theoretical investigation of the optoelectronic and thermoelectric attributes of Rb2TlAsX6 (X = Cl, Br) double perovskites utilizing the Density Functional Theory (DFT) approach. Tolerance factor, octahedral factors, and negative formation energy confirm the stability. The electronic band structures of Rb2TlAsCl6 and Rb2TlAsBr6 exhibit narrow direct band gaps of 0.62 and 0.45 eV, respectively. Major transition and recombination of electrons have been found between the p states of X atoms and As. Optical characteristics are analyzed in terms of dielectric constants, refraction, reflectivity, and optical loss. Absorption coefficient ensures the absorption zone in the infrared and near-visible range. The transport properties revealed their significant electrical conductivity, Seebeck coefficient, and low thermal conductivity values. The large figure of merit (ZT) values of 0.95 and 0.96 for these materials at room temperature (300 K) elucidate their importance for thermoelectric applications. Therefore, comprehensive optical and transport characteristics analysis confirms their use for green energy applications. |
| Key words:
Double perovskite · DFT · Phase stability · Optoelectronic · Figure of merit |
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