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Structure, stability, and electronic properties of thin TiO2 nanowires of different novel shapes: An abs-initio study
, C.K. Pandey, S. Chaudhury, S.K. Tripathy
Published in Sharif University of Technology
2019
Volume: 26
   
Issue: 3F
Pages: 1951 - 1961
Abstract
This paper investigates the structural stability and electronic properties of titanium dioxide (TiO2) nanowires of different novel shapes using first-principle-based density functional approach. Among linear, ladder, saw tooth, square, triangular, hexagonal, and octahedron shaped atomic configurations, 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 configuration had the lowest bulk modulus, showing the lowest mechanical strength of structure. Analysis of various electronic properties showed that different configurations of TiO2 nanowires could have different utilities as solid-state materials. © 2019 Sharif University of Technology. All rights reserved.
About the journal
JournalScientia Iranica
PublisherSharif University of Technology
ISSN10263098