Ab initio Energy Gap Calculations of ZnO Nanowires Based on LDA-1/2 Approach

Author(s): Mauro Ribeiro

Journal Name: Nanoscience & Nanotechnology-Asia

Volume 4 , Issue 2 , 2014

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Graphical Abstract:


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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Article Details

Year: 2014
Published on: 21 May, 2015
Page: [124 - 131]
Pages: 8
DOI: 10.2174/221068120402150521125042
Price: $25

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