Electronic and mechanical properties of ZnS nanowires with different surface adsorptions

We investigate the energetic, electronic, and mechanical properties of the pristine, hydrogen, and water adsorbed ZnS nanowires using the all-electron density functional theory. We found that water adsorption is energetically favorable and makes the band gap change from indirect to direct for the smallest nanowire. The Young's moduli of the pristine and water adsorbed nanowires are larger, but those of the hydrogen adsorption nanowires are smaller than that of bulk ZnS. The physical origin of the different tendencies can be attributed to the different surface relaxations of three kinds of ZnS nanowires.