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

Date
2015
Authors
Ünal, H.
Gunceler, D.
Gülseren, O.
Ellialtioğlu, Ş.
Mete, E.
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Source Title
Applied Surface Science
Print ISSN
0169-4332
Electronic ISSN
Publisher
Elsevier
Volume
354, Part B
Issue
Pages
437 - 442
Language
English
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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.

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