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Issue 20, 2014
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Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires

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Abstract

By means of ab initio calculations we have revealed the existence of sizable anisotropy in electronic properties of anatase TiO2 nanowires with respect to orientation: nanowires with 〈001〉, 〈100〉 and 〈110〉 axes are found to be direct band-gap, indirect band-gap and degenerate semiconductor materials, respectively. The degenerate semiconducting properties of 〈110〉-oriented TiO2 nanowires are predicted to be the intrinsic features closely connected with stoichiometry. A band-gap variation with nanowire diameter is also shown to display rather complex behavior characterized by a competition between quantum confinement and surface state effects that is fully compatible with the available contradictory experimental data. Finally, we propose a model to explain the band-gap variation with size in TiO2 nanowires, nanocrystals and thin films.

Graphical abstract: Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires

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Publication details

The article was received on 26 Nov 2013, accepted on 26 Mar 2014 and first published on 26 Mar 2014


Article type: Paper
DOI: 10.1039/C3CP54988G
Citation: Phys. Chem. Chem. Phys., 2014,16, 9479-9489
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    Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires

    D. B. Migas, A. B. Filonov, V. E. Borisenko and N. V. Skorodumova, Phys. Chem. Chem. Phys., 2014, 16, 9479
    DOI: 10.1039/C3CP54988G

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