Structure, Stability and Electronic Properties of Thin TiO2 Nanowires of Different Novel Shapes: An Ab- initio Study

Abstract

This paper investigates on the structural stability and electronic properties of titanium dioxide (TiO2) nanowires of different novel shapes using first- principle based density functional approach. Out of linear, ladder, saw tooth, square, triangular, hexagonal, and octahedron shaped atomic configuration, the ladder shape atomic configuration is energetically most stable. After computation of lattice parameters as well as various mechanical properties of nanowire TiO2, it is seen that highest bulk moduli is obtained for triangular TiO2 nanowire which shows the highest mechanical strength for the structure whereas hexagonal configuration has lowest Bulk moduli which shows the lowest mechanical strength for the structure. Analysis of various electronic properties show that different configurations of TiO2 nanowires can have different utility as solid state materials.