Structure, stability and electronic properties of TiO2 nanostructures

Abstract

The structural properties, the stability and the electronic properties of various nanostructures based on the titania layer modifications (anatase and lepidocrocite) are studied using the density-functional-based tight-binding method (DFTB). The anatase nanotubes were found as the most stable nanostructure of TiO2. Based on the results of the calculations of the anatase nanostructures a model of their stability was developed. All anatase nanoforms are semiconductors with a direct band gap (∼4.2 eV). The lepidocrocite nanotubes are semiconductors with an indirect band gap (∼4.5 eV). © 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.