Density-functional theory calculations of bare and passivated triangular-shaped ZnO nanowires

The authors employ density functional theory within the generalized-gradient approximation to investigate infinitely long [0001] ZnO nanowires. The authors report on atomic relaxations, formation energies, and electronic structure of bare and hydrogen passivated ZnO wires with triangular cross sections. The authors find that surface reconstruction plays an important role in stabilizing the nanowires. The authors have shown that the band gap can be tuned by changing the wire diameter and by passivating with hydrogen. While bare and completely passivated wires are semiconducting, wires with intermediate hydrogen passivation exhibit metallic behavior. © 2007 American Institute of Physics.