Concentration-Dependent Half Metallicity in Mo6SxI10-x Nanowires

We have investigated the structural and elect-onic properties of Mo6SxI10-x nanowires for 0 < x < 2 using density functional theory calculations. The optimum atomic structures and lattice constants are determined by sequential S substitution of the fully I decorated Mo6I10 nanowire. We find a good agreement with the experimental lattice constants. The nanowires with increasing sulfur content change from metallic to half-metallic, and finally to semiconductors for x = 2. The Mo6SxI10-x nanowires may find use in spintronics applications with their tunable magnetic and electronic properties.