New eco-friendly lead-free double perovskites Rb2FeCdO6 driven semiconducting material for radiation shielding and energy applications: DFT plus U based nanoarchitectonics
Yükleniyor...
Dosyalar
Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Double 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.
Açıklama
Anahtar Kelimeler
Double Perovskite, Bandgap, DFT Plus U, Ferromagnetic State, Energy Applications
Kaynak
Optical and quantum electronics
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
56
Sayı
8
Künye
Irfan, 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.
