Abstract
Electronic structures and optical properties of S-passivated InAs nanowires are studied by first-principles. The computation is carried out on the InAs (1‾10) surface, which has a low surface energy and is a common side facet of <111>-oriented zinc blende InAs nanowires. Through comparing different geometrical possibilities, it is found that S atoms prefer to insert the interchain bridge site, and occupy both the interchain bridge site and bridge site, for a non-diffused half-monolayer coverage and full non-diffused monolayer coverage, respectively. The electronic energy bands shift towards lower energy region and the band gap narrows after S adsorption. The density of states near Fermi level increases after S adsorption, indicating that S adsorption can enhance the conductivity and leads to a metallic-like nanowire surface. In addition, the adsorption of S significantly improves the absorption and optical conductivity of InAs nanowires in the low frequency range.
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