Ab initio calculations of ZnO nanowires (NW) were performed using density functional
theory within LDA-1/2, to account for the excited states energies. The effects of hydrogenpassivated
and non-passivated nanowires in a range of diameters were studied. For passivated cases
it was obtained a band gap of 5.5 eV for the thinnest wire (∼0.6 nm thick) and 4.0 eV for the thickest
NW (∼1.6 nm) (and similar to bulk for the non-passivated). The LDA confinement was found to be
superestimated if compared to LDA-1/2, which also predicts experimental band gaps of ZnO
nanowires with excellent precision.
Keywords: Band gap, nanowires, quasiparticle gap, self-energy, ZnO, LDA-1/2.
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