Structural, electronic and optical properties of titania nanotubes

Abstract

This review paper describes primarily recent theoretical calculations with some supporting experimental findings on titania nanotubes. Nanotubes with different types and sizes are discussed in detail in terms of existing theoretical and experimental achievements. Both classical and quantum mechanical simulations are focused on. The properties of these nanotubes have been treated within first principle density functional electronic structure simulation methods. In this paper, we pay particular attention to computational aspects, but when appropriate, relationships with experimental results on titania nanostructures will be mentioned. First, the structural properties of titania nanotubes are reviewed, focusing from experimental growth mechanism to possible theoretical stable structure and orientation. Second, the electronic structure of nanotubes is discussed in terms of band gap modifications of titania and photocatalytic efficiencies in photoelectrochemical devices. Finally, current computational limitations and future directions are described with respect to the performances of nanotube titania based photosensitive devices.