Structure, stability, and electronic properties of thin TiO2 nanowires of dierent novel shapes: An abs-initio study

This paper investigates the structural stability and electronic properties of titanium dioxide (TiO2) nanowires of different novel shapes using rst-principle-based density functional approach. Among linear, ladder, saw tooth, square, triangular, hexagonal, and octahedron shaped atomic congurations, the ladder shape is the most energetically stable. After computation of lattice parameters as well as various mechanical properties of nanowire TiO2, it was observed that the highest bulk modulus was related to triangular TiO2 nanowire, which showed the highest mechanical strength of structure, whereas hexagonal conguration had the lowest bulk modulus, showing the lowest mechanical strength of structure. Analysis of various electronic properties showed that different congurations of TiO2 nanowires could have different utilities as solid-state materials.