Мақола

Optoelectronic and thermoelectric analysis of halide stable double perovskite Rb2TlSbX6 (X = Cl, Br, I) via DFT calculations

Tasawer Shahzad AhmadDepartment of Physics, University of Okara, PakistanNimra EhsanDepartment of Chemistry, University of Lahore, PakistanMaryam LiaqatDepartment of Physics, University of Okara, PakistanS. M. Sohail GilaniDepartment of Physics, University of Okara, PakistanAnwar ul HaqDepartment of Physics, University of Lahore, PakistanA.M. QuraishiDepartment of Electrical Engineering, College of Engineering, Qassim University, Buraydah, 51452, Saudi ArabiaDilsora AbduvalievaDepartment of Mathematics and Information Technologies, Tashkent State Pedagogical University, Bunyodkor Avenue, 27, Tashkent 100070, UzbekistanVineet TirthMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Saudi ArabiaAli AlgahtaniMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Saudi ArabiaRawaa M. MohammedN. M. A. HadiaDepartment of Physics, College of Science, Jouf University, Sakaka 2014, Al-Jouf, Saudi ArabiaAmnah Mohammed AlsuhaibaniDepartment of Physical Sport Sciences, College of Sport Sciences & Physical Activity, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi ArabiaMoamen S. RefatDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaAbid ZamanDepartment of Physics, Riphah International University, Islamabad 44000, Pakistan

Results in Physicsjournal2024en

ABI

Аннотация

To explore a good candidate for solar cell applications as an alternative to lead-independent materials, we calculated the structural and mechanical stability of the Rb2TlSbX6 (X = Cl, Br, I) compounds with PBEsol potential. The optoelectronic and thermoelectric behaviors of these compounds are computed with TB-mBJ potential. Our results indicate that these materials possessed excellent structural, mechanical, and thermal stability on the basic values of their Goldsmith’s, elastic parameters and negative formation energies. The dynamic stability is observed through phonon dispersion curve and found that all materials are dynamically stable. The computed values of Poisson and Pugh ratios and a positive value of Cauchy’s pressure indicate the ductile nature of these materials. We observed the low direct bandgaps for Rb2TlSbCl6, (1.486 eV), Rb2TlSbBr6 (2.07 eV), and Rb2TlSbI6 (1.04 eV) unlike the majority of halide double perovskite family have large bandgap values in literature. In addition, the computed optical and thermoelectric characteristics of the Rb2TlSbX6 (X = Cl, Br, I) materials show large values of absorption and optical conductivity with low reflectivity and energy loss at small energy ranges. According to these findings, all these halogen-based double perovskite materials have the potential to be employed as photovoltaic absorb materials in solar cell applications. Furthermore, the large values of the Seebeck coefficient, high-power factor and figure of merit (ZT) at room temperature also ensured their significance for thermoelectric generators.

Ҳали таржима қилинмаган

Мавзулар

Perovskite Materials and Applications Solid-state spectroscopy and crystallography Thermal Expansion and Ionic Conductivity

Идентификаторлар

DOI: 10.1016/j.rinp.2024.107885

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