Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

الملخص EN

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires.

We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions.

The formation energies of these clusters were calculated as a function of the carbon concentration.

We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire.

The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.