Theoretical investigations on the formation of wurtzite segments in group III–V semiconductor nanowires

Abstract Structural trends in group III–V semiconductor nanowires (NWs) are systematically investigated based on Monte-Carlo simulations using our empirical potential calculations. The calculated NW stacking sequences for the selective area growth demonstrate that the averaged periodicity between wurtzite segments, which is independent of the NW size, decreases with increasing ionicity of semiconductors f i . It is also found that the periodicity is affected by the nucleus size of NWs: The calculated periodicity in InP (InAs) NWs with the nucleus size consisting of ∼ 10 atoms are 0.76 (0.86) nm, reasonably consistent with the experimentally reported one. On the other hand, the nucleus size to reproduce the experimentally reported periodicity in GaAs NWs is estimated to be more than 70 atoms. These results thus imply that the nucleus size as well as f i is of importance in determining the averaged periodicity between wurtzite segments.