Article

First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF<sub>3</sub> (X = Ru, Os)

Jehan Y. Al‐HumaidiDepartment of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. BOX 84428, Riyadh 11671, Saudi ArabiaJaved IqbalDepartment of Physics, Gomal University, DI Khan KP 29220, PakistanAbdullah AbdullahNaimat Ullah KhanDepartment of Physics, University of Science and Technology, Bannu 28100, PakistanShagufta RasoolDepartment of Physics, Riphah International University, Islamabad 44000, PakistanAli AlgahtaniMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi ArabiaVineet TirthMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi ArabiaAltaf Ur RahmanDepartment of Physics, Riphah International University, Lahore 54000, PakistanBarno AbdullaevaProfessor, Doctor of Pedagogical Sciences, Vice-Rector for Scientific Affairs, Tashkent State Pedagogical University, Tashkent 100027, UzbekistanMoamen S. RefatDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaMuhammad AslamInstitute of Physics and Technology, Ural Federal University, Mira Str.19, Yekaterinburg 620002, RussiaAbid ZamanDepartment of Physics, Riphah International University, Islamabad 44000, Pakistan

ACS Omegajournal2023en

ABI

Abstract

The need for new and better semiconductor materials for use in renewable energy devices motivates us to study KRuF3 and KOsF3 fluoride materials. In the present work, we computationally studied these materials and elaborate their varied properties comprehensively with the assistance of density functional theory-based techniques. To find the structural stability of these under-consideration materials, we employed the Birch–Murnaghan fit, while their electronic characteristics were determined with the usage of modified potential of Becke–Johnson. During the study, it became evident from the band-structure results of the KRuF3 and KOsF3 materials that both present an indirect semiconductor nature having the band gap values of 2.1 and 1.7 eV, respectively. For both the studied materials, the three essential elastic constants were determined first, which were further used to evaluate all the mechanical parameters of the studied materials. From the calculated values of Pugh’s ratio and Poisson’s ratio for the KRuF3 and KOsF3 materials, both were verified to procure the nature of ductility. During the study, we concluded from the results of absorption coefficient and optical conduction in the UV energy range that both the studied materials proved their ability for utilization in the numerous future optoelectronic devices.

Topics

Perovskite Materials and Applications Heusler alloys: electronic and magnetic properties Thermal Expansion and Ionic Conductivity

Identifiers

DOI: 10.1021/acsomega.3c03810

Citations and references

Cited by 5 35 references

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