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

Autor: Al-Humaidi JY; Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. BOX 84428, Riyadh 11671, Saudi Arabia., Iqbal J; Department of Physics, Gomal University, DI Khan KP 29220, Pakistan., Abdullah; Department of Physics, Government Post Graduate College, Karak 27200, Pakistan., Khan NU; Department of Physics, University of Science and Technology, Bannu 28100, Pakistan., Rasool S; Department of Physics, Riphah International University, Islamabad 44000, Pakistan., Algahtani A; Mechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi Arabia.; Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, P.O. Box 9004, Abha, 61413, Asir, Kingdom of Saudi Arabia., Tirth V; Mechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi Arabia.; Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, P.O. Box 9004, Abha, 61413, Asir, Kingdom of Saudi Arabia., Rahman AU; Department of Physics, Riphah International University, Lahore 54000, Pakistan., Abdullaeva BS; Professor, Doctor of Pedagogical Sciences, Vice-Rector for Scientific Affairs, Tashkent State Pedagogical University, Tashkent 100027, Uzbekistan., Refat MS; Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia., Aslam M; Institute of Physics and Technology, Ural Federal University, Mira Str.19, Yekaterinburg 620002, Russia., Zaman A; Department of Physics, Riphah International University, Islamabad 44000, Pakistan.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2023 Sep 04; Vol. 8 (37), pp. 33622-33628. Date of Electronic Publication: 2023 Sep 04 (Print Publication: 2023).
DOI: 10.1021/acsomega.3c03810
Abstrakt: The need for new and better semiconductor materials for use in renewable energy devices motivates us to study KRuF 3 and KOsF 3 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 KRuF 3 and KOsF 3 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 KRuF 3 and KOsF 3 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.
Competing Interests: The authors declare no competing financial interest.
(© 2023 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
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