Abstract
Basing on the density-functional theory, we have investigated the atomistic and electronic structures of Ga adsorption on GaAs(0001) surface with pre-absorbed Au monolayer for the understanding of the surfactant effect of Au on the growth of GaAs nanowires. The results show that the deposited Au layer enhances significantly the stability of the Ga adatom on substrate compared to the direct adsorption of Ga on GaAs(0001) surface. The reason is that more electrons of the Ga 6p levels are transferred toward surface bands of substrate because of mediation of the Au layer. It is revealed that Au plays a catalyst role to assist the adsorption of Ga on GaAs(0001) surface. These results offer valuable information in the epitaxial growth of semiconductor nanowires.
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