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Semiconductor nanowires (NWs) often contain a high density of twin defects that form a twin superlattice, but its effects on electronic properties are largely unknown. Here, nonadiabatic quantum molecular dynamics simulation shows unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective charge-recombination centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying surface-recombination processes.

Twin superlattice-induced large surface recombination velocity in GaAs nanostructures