Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates
Applied Surface Science
354, Part B
437 - 442
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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.
Density functional theory
Charge carrier injection
Electronic and optical properties
Hybrid density functional calculations
Hybrid density functional method
Optical and electronic properties
Published Version (Please cite this version)http://dx.doi.org/10.1016/j.apsusc.2015.04.086
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