First-principles study of the structural stability and electronic properties of ZnS nanowires

The structural stability and electronic properties of [0001] ZnS nanowires were investigated using density functional theory within the generalized gradient approximation. This paper focuses on the atomic relaxations, formation energies, and electronic structure of ZnS nanowires with triangular and hexagonal cross sections. It was found that the structural stability of nanowires mainly depends on the surface ZnS pair ratio. The bare and hydrogen-passivated wires were semiconducting, with band gaps larger than those in bulk ZnS. Hydrogen passivation had a significant influence on the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). © 2008 American Chemical Society.