首页|An experimental and theoretical study of the structural, optical, electrical, and dielectric properties of PrAsO4
An experimental and theoretical study of the structural, optical, electrical, and dielectric properties of PrAsO4
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Elsevier
? 2022 Elsevier B.V.This study reports the synthesis (by the co-precipitation method) and characterization of the PrAsO4 polycrystals. The crystal structure has been determined using the Rietveld method. Two validation methods were used to confirm the structural model: the bond valence sum (BVS) and the charge distribution (CHARDI). A constructive description of the structure was made, starting with the connection modes of the coordination polyhedron. The electronic structure of the compound, determined by the DFT method, shows a direct band gap semiconductor material with a calculated energy of 2.21 eV. This compares favorably with the experimental band gap energy value of about 2.52 eV. The microstructural study showed grain and crystalline sizes of about 500 and 17 nm, respectively. TGA analysis was used to study the thermal stability of the compound, which showed a plateau in the 550 ? 650 °C range due to the oxidation of Pr3+ to Pr4+. This oxidation was confirmed by the emission spectra of Pr3+ obtained from the photoluminescence study. The electrical study in the 440–600 °C temperature range shows that the PrAsO4 is a bad ionic conductor with a value of about 10?8 Scm?1. The dielectric study showed a value of 1400 for the dielectric constant ε, and the dipolar polarization dominated the polarization phenomenon. About 10?6 s was obtained for the relaxation time (τr)
Crystal structure determinationElectrical and dielectric propertiesElectronic structureMonaziteOptical properties
University of Carthage National Center of Materials Sciences Research Laboratory of Valorization of Useful Materials Technopole of Borj Cedria
Chemistry Department College of Science King Khalid University
University of Carthage National Center of Materials Sciences Research Laboratory of Physical Chemistry of Mineral Materials and their Applications Technopole of Borj Cedria
Department of Chemistry School of Physical and Chemical Science Faculty of Natural and Agricultural Sciences North-West University Mafikeng Campus