Synthesis of Flower‐like FeS₂ and NiS₂ Microspheres Based on Nanoflakes and Nanoparticles: Electronic Structures, Magnetic and Optical Properties

Flower‐like spherical micron‐sized particles of FeS₂ and NiS₂ were synthesized using the solvothermal method. The microstructure, phase composition, saturation magnetization and optical characteristics of the synthesized FeS₂ and NiS₂ were described, and the atomic structure, electronic structure and optical characteristics of the materials are calculated systematically founded upon the first principle of density functional theory. This work shows that the magnetic saturation intensity of FeS₂ and NiS₂ is respectively 0.36 and 0.02 emu/g. The FeS₂ and NiS₂ band gaps are separately 0.81 and 2.07 eV, calculated by Tauc’s relation. Through the comparison of optical properties, the maximum absorption coefficient of FeS₂ and NiS₂ is separately 3.26 × 10⁵ and 3.3 × 10⁵ cm^‐1, and the two crystals’ absorption coefficient accordingly drops to zero at 23.8 and 25.8 eV, indicating that the maximum absorption value and energy absorption range of NiS₂ are higher than those of FeS₂. The reflectivity above 60% ranges from 15.3 to 20.6 eV and 15.2 to 21.5 eV for FeS₂ and NiS₂, respectively, which indicates that the reflectivity of NiS₂ is stronger than that of FeS₂.

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