| ATOMIC AND MOLECULAR PHYSICS |
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First Principles Study of Single Wall TiO2 Nanotubes Rolled by Anatase Monolayers |
| ZHANG Hai-Yang**, DONG Shun-Le |
Department of Physics, Ocean University of China, Qingdao 266100
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| Cite this article: |
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ZHANG Hai-Yang, DONG Shun-Le 2013 Chin. Phys. Lett. 30 043102 |
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Abstract Titanium dioxide (TiO2) nanotubes have been widely investigated for their potential applications in solar cells, hydrogen production, and catalysis. We study three types of TiO2 nanotubes constructed from anatase TiO2 monolayers with density functional-based tight binding methods employing the DFTB+ code. The dependences of the strain energies, structural and electronic properties on the radii of the tubes are investigated in the 3–10 ? range. In addition, the present calculations indicate that the electronic band gap of all types of TiO2 nanotubes is proportional to their diameters. Chiral (n,m) tubes have smaller band gaps than (n,0) and (m,0) tubes, which can be prepared for absorbing the visible spectrum of solar energy.
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Received: 20 December 2012
Published: 28 April 2013
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| PACS: |
31.15.es
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(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
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31.15.aq
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(Strongly correlated electron systems: generalized tight-binding method)
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03.65.-w
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(Quantum mechanics)
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