Theoretical study of carbon clusters in silicon carbide nanowires

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. © 2011 j. m. morbec and r. h. miwa.