TY - JOUR ID - 21312 TI - Structure, stability, and electronic properties of thin TiO2 nanowires of different novel shapes: An abs-initio study JO - Scientia Iranica JA - SCI LA - en SN - 1026-3098 AU - Dash, D. AU - Pandey, C.K. AU - Chaudhury, S. AU - Tripathy, S.K. AD - Department of ECE, Madanapalle Institute of Technology and Science, Madanapalle-517325, India. AD - Department of Electrical Engineering, NIT Silchar, Assam-788010, India. AD - Department of Electronics and Communication Engineering, NIT Silchar, Assam-788010, India. Y1 - 2019 PY - 2019 VL - 26 IS - 3 SP - 1951 EP - 1961 KW - Nanostructures KW - Ab initio calculations KW - Electronic structure KW - Density of States KW - Bulk modulus DO - 10.24200/sci.2019.50644.1800 N2 - 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. UR - https://scientiairanica.sharif.edu/article_21312.html L1 - https://scientiairanica.sharif.edu/article_21312_29b32d8c586660777102719373e440b6.pdf ER -