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Orientation effects...
Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. II. Nanotubes
- Article/chapterEnglish2014
Publisher, publication year, extent ...
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Royal Society of Chemistry (RSC),2014
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Numbers
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LIBRIS-ID:oai:DiVA.org:kth-145394
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-145394URI
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https://doi.org/10.1039/c3cp54906bDOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-227588URI
Supplementary language notes
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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QC 20140519
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In the first part [D. B. Migas et al., Phys. Chem. Chem. Phys., 2014, DOI: 10.1039/C3CP54988G] by means of ab initio calculations we have analyzed and discussed anisotropy effects on electronic properties of 001 -, 100 - and 110 - oriented anatase TiO2 nanowires. In this part we present results indicating crucial changes in morphology of anatase TiO2 nanotubes originating from TiO2 nanowires by making a hole along the wire axis. The critical wall thickness has been found to exist for the nanotubes with 001 and 110 axes: at smaller thickness their shape can be rounded, squeezed, viewed as conglomerates of nanocrystals and even represented as cylindrical and `single-walled'- like structures formed without rolling up a thin titania layer into a nanotube. In general, band dispersion near the gap region of TiO2 nanotubes is close to the one of TiO2 nanowires with the same orientation. We have also revealed that optimization of the unit cell parameter along the wire axis and consideration of quantum confinement and surface state effects are important to provide an interpretation of band-gap variation with respect to wall thickness in TiO2 nanotubes.
Subject headings and genre
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Filonov, A. B.
(author)
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Borisenko, V. E.
(author)
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Skorodumova, Natalia V.Uppsala universitet,KTH,Flerskalig materialmodellering,Department of Physics and Astronomy, Uppsala University, Sweden,Materialteori(Swepub:uu)nasko424
(author)
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KTHFlerskalig materialmodellering
(creator_code:org_t)
Related titles
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In:Physical Chemistry, Chemical Physics - PCCP: Royal Society of Chemistry (RSC)16:20, s. 9490-94981463-90761463-9084
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