TiO2(B) and anatase angstrom-scale wires: A theoretical study

Abstract

In this work, we model TiO2(B) angstrom-scale wires derived from TiO2(B) (001) ultrathin sheets. By means of density functional theory (DFT) calculations, we study their structural, electronic and thermodynamic properties, comparing with anatase angstrom scale wire with z as growing direction, of which there is experimental evidence. We found locally stable structures. TiO2(B) atomic wire oriented along y direction exhibits significantly lower formation energy (0.33 eV) than the other studied systems (1.05 eV for TiO2(B) wire oriented along x- and 0.88 eV for anatase wire oriented along z-direction). Additionally, we present the simulated X-ray powder diffraction diagrams in order to help the experimental identification of this potential titanium dioxide polymorph's nanostructures. These results could be interesting for their potential applications, such as energy storage and photovoltaic applications, and for fundamental studies as well.