Abstract
We have investigated the structural and electronic 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.
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