New eco-friendly lead-free double perovskites Rb2FeCdO6 driven semiconducting material for radiation shielding and energy applications: DFT plus U based nanoarchitectonics

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dc.authorscopusidHesham M.H. Zakaly / 58909606000
dc.authorwosidHesham M.H. Zakaly / E-8136-2016
dc.contributor.authorIrfan, Muhammad
dc.contributor.authorAhmed, Emad M.
dc.contributor.authorIssa, Shams A. M.
dc.contributor.authorZakaly, Hesham M. H.
dc.date.accessioned2025-04-18T10:05:19Z
dc.date.available2025-04-18T10:05:19Z
dc.date.issued2024
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Bilgisayar Mühendisliği Bölümü
dc.description.abstractDouble perovskites are emergent materials because of their exciting characteristics, such as their stable crystal structure. Thermoelectric, optical, structural, elastic, electrical, magnetic, and perovskite Rb2FeCdO6 properties are explored within the framework of spin-polarized density functional theory, all computations were carried out using the full-potential linear augmented plane-wave approach. The potential was applied using GGA with an extra onsite Coulomb parameter (GGA + U), including the Hubbard parameter. The phase stability calculation shows that Rb2FeCdO6 should remain stable in a ferromagnetic state and a cubic geometry (space group Fm-3 m). This Rb2FeCdO6 compound is mechanically and chemically stable, as confirmed by the computed formation energy, tolerance factor, and elastic constants. Poisson and Pugh's ratios were used to study ductile and brittle behaviour. Using the GGA + U methods, the results reveal that double perovskite has a semiconductor nature with a magnetic moment of 5.5 mu B, as determined by the magneto-electronic characteristics. The band structure calculations show the direct band gap of 2.2 eV (Up) and 1.8 eV (Dn) for Rb2FeCdO6 Double perovskites. The optical properties were also studied in detail, including complex dielectric constants, refractive indices, reflectivity, extinction coefficients, absorption coefficients, and optical conductivity functions up to 13.0 eV. Using the phy-x: PDS program, The mass attenuation coefficient (GMAC), linear attenuation coefficient (GLAC), half value (GHVL), mean free path (GMFP), effective, calculated atomic number (Zeff) were determined gamma radiation shielding properties of Rb2FeCdO6), and the effective electron density (Neff). The study shows that GMAC and GLAC values for Rb2FeCdO6 decrease with increasing photon energy, with a remarkable increase near K-edge absorption due to photoelectric effect dominance at low energy GHVL and GMFP increase with photon energy increases, indicating a decrease in photon interaction. We computed thermoelectric responses to evaluate potential and go into depth about the outcomes of the investigation. The Seebeck coefficient's positive and negative values classify double perovskites as exhibiting n and p-type semiconductors. These materials have high power factor values of 6.0 x 1011 Wm-1 K-2 s-1 and a figure of merit of 0.9, indicating good power conversion efficiency at high temperatures. Our results highlight the compound's potential for optoelectronic and thermoelectric devices.
dc.description.sponsorshipTaif University
dc.identifier.citationIrfan, M., Ahmed, E. M., Issa, S. A., & Zakaly, H. M. H. (2024). New eco-friendly lead-free double perovskites Rb2FeCdO6 driven semiconducting material for radiation shielding and energy applications: DFT+ U based nanoarchitectonics. Optical and Quantum Electronics, 56(8), 1355.
dc.identifier.doi10.1007/s11082-024-07263-0
dc.identifier.endpage27
dc.identifier.issn0306-8919
dc.identifier.issn1572-817X
dc.identifier.issue8
dc.identifier.scopus2-s2.0-85199479618
dc.identifier.scopusqualityQ2
dc.identifier.startpage1
dc.identifier.urihttp://dx.doi.org/10.1007/s11082-024-07263-0
dc.identifier.urihttps://hdl.handle.net/20.500.12713/6941
dc.identifier.volume56
dc.identifier.wosWOS:001277680400005
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorZakaly, Hesham M. H.
dc.institutionauthoridHesham M.H. Zakaly / 0000-0002-7645-9964
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofOptical and quantum electronics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDouble Perovskite
dc.subjectBandgap
dc.subjectDFT Plus U
dc.subjectFerromagnetic State
dc.subjectEnergy Applications
dc.titleNew eco-friendly lead-free double perovskites Rb2FeCdO6 driven semiconducting material for radiation shielding and energy applications: DFT plus U based nanoarchitectonics
dc.typeArticle

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