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Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
2014 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, no 20, 9479-9489 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2014. Vol. 16, no 20, 9479-9489 p.
Keyword [en]
Total-Energy Calculations, Wave Basis-Set, Size Quantization, Silicon Nanowires, Photoluminescence, Semiconductor, Nanoparticles, Nanocrystals, Particles, Stability
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-146585DOI: 10.1039/c3cp54988gISI: 000335818600031ScopusID: 2-s2.0-84899583163OAI: diva2:724664
Swedish Research Council

QC 20140613

Available from: 2014-06-13 Created: 2014-06-12 Last updated: 2014-06-13Bibliographically approved

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Skorodumova, Natalia V.
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