Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires
Dmitri B. Migas,Andrew B. Filonov,Victor E. Borisenko
Physical Chemistry Chemical Physics Pub Date : 03/26/2014 00:00:00 , DOI:10.1039/C3CP54988G
Abstract

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.

Graphical abstract: Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires