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      Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates

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      Author
      Ünal, H.
      Gunceler, D.
      Gülseren, O.
      Ellialtioğlu, Ş.
      Mete, E.
      Date
      2015
      Source Title
      Applied Surface Science
      Print ISSN
      0169-4332
      Publisher
      Elsevier
      Volume
      354, Part B
      Pages
      437 - 442
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      The electronic and optical properties of thin anatase TiO2 (1 0 1) and (0 0 1) nanowires have been investigated using the screened Coulomb hybrid density functional calculations. For the bare nanowires with sub-nanometer diameters, the calculated band gaps are larger relative to the bulk values due to size effects. The role of organic light harvesting sensitizers on the absorption characteristics of the anatase nanowires has been examined using the hybrid density functional method incorporating partial exact exchange with range separation. For the lowest lying excitations, directional charge redistribution of tetrahydroquinoline (C2-1) dye shows a remarkably different profile in comparison to a simple molecule which is chosen as the coumarin skeleton. The binding modes and the adsorption energies of C2-1 dye and coumarin core on the anatase nanowires have been studied including non-linear solvation effetcs. The calculated optical and electronic properties of the nanowires with these two different types of sensitizers have been interpreted in terms of their electron-hole generation, charge carrier injection and recombination characteristics.
      Keywords
      Binding energy
      Density functional theory
      Electronic properties
      Electronic structure
      Energy gap
      Optical properties
      Titanium dioxide
      Absorption characteristics
      Charge carrier injection
      Charge redistribution
      Electron-hole generation
      Electronic and optical properties
      Hybrid density functional calculations
      Hybrid density functional method
      Optical and electronic properties
      Nanowires
      Permalink
      http://hdl.handle.net/11693/28075
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/j.apsusc.2015.04.086
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