Investigation of structural, opto-electronic, mechanical and thermoelectric properties of Rb-based fluoro-perovskites RbXF3 (X = Rh, Os, Ir) via first-principles calculations
Umar Ayaz KhanAbdullah AbdullahMahidur R. SarkerIndustrial Engineering and Automotive, Nebrija University, Campus Princesa, C. de Sta. Cruz de Marcenado, 27, 28015 Madrid, SpainNaimat Ullah KhanDepartment of Physics, University of Science and Technology Bannu, 28100, PakistanSajid KhanDepartment of Physics, Kohat University of Science and Technology, Kohat 26000, PakistanJehan Y. Al‐HumaidiDepartment of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. BOX 84428, Riyadh 11671, Saudi ArabiaVineet TirthMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, 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, PakistanAli AlgahtaniMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Saudi ArabiaAmnah Mohammed AlsuhaibaniDepartment of Physical Sport Science, College of Education, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi ArabiaFarhad UllahDepartment of Physics, University of Science and Technology Bannu, 28100, Pakistan
2023en
ABI
Annotatsiya
A theoretical study on Rb-based fluorperovskites RbXF3(X = Rh, Os, Ir) is performed for the first time to explore their structural, electronic, optical and thermoelectric properties. The compounds are stable in cubic perovskite type structures with lattice spacing in the range of 4.30 4.35 Å. RbRhF3 and RbIrF3 exhibit half-metallic character with indirect band gaps of 4.2 eV and 2.1 eV, respectively, at R-Γ, whereas RbOsF3 possesses entirely semiconducting nature. The calculation of elastic properties revealed that under study compounds are mechanically stable, having ionic bonding. Furthermore, all compounds show ductile nature. Optical properties were also calculated in the broad energy range 0–40 eV.
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