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Orientation effects...
Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires
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Migas, Dmitri B. (författare)
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Filonov, Andrew B. (författare)
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Borisenko, Victor E. (författare)
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- Skorodumova, Natalia V. (författare)
- Uppsala universitet,KTH,Flerskalig materialmodellering,Materialteori
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(creator_code:org_t)
- Royal Society of Chemistry (RSC), 2014
- 2014
- Engelska.
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 16:20, s. 9479-9489
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Total-Energy Calculations
- Wave Basis-Set
- Size Quantization
- Silicon Nanowires
- Photoluminescence
- Semiconductor
- Nanoparticles
- Nanocrystals
- Particles
- Stability
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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