Structural and electronic properties of Si1-xGex alloy nanowires

We present first-principles density-functional calculations of Si1-xGex alloy nanowires. We show that given the composition of the alloy, the structural properties of the nanowires can be predicted with great accuracy by means of Vegard’s law, linearly interpolating the values of a pure Si and a pure Ge nanowire of the same diameter. The same holds, to some extent, also for electronic properties such as the band-gap. We also assess to what extend the band-gap varies as a function of disorder, i.e., how it changes for different random realization of a given concentration. These results make possible to tailor the desired properties of SiGe alloy nanowires starting directly from the data relative to the pristine wires.