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.
(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
2013, Vol. 30 
