Abstract
The effects of Fe, Ru, Os, Rh and Ir doping on the structural, electronic, magnetic, and optical properties of CoS2 were examined. Phonon band structures confirm the stability of these compounds. Co0.75X0.25S2 (X = Fe, Ru) exhibits half-metallic behavior, making it suitable for spintronic devices. Co0.75X0.25S2 (X = Os, Ir) displays metallic characteristics, which was advantageous for electron transport and applicable in supercapacitors and catalysts. Co0.75Rh0.25S2 demonstrates nearly half-metallic property. However, bulk Co1-xFexS2 (x = 0.125, 0.0625, and 0.03125) show nearly half-metallic characteristics but not entirely. For the SS-SS-CoCo termination of the Co1-xFexS2 (x = 0.25, 0.125, 0.0625, and 0.03125) (100) thin films, the Co1-xFexS2 (x = 0.25 and 0.0625) thin films are potential materials for spintronics due to their half-metallic properties. The Co0.9375Fe0.0625S2 (100) film is particularly suited for absorbing red to green light.
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