Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates
| Autor: | Sinasi Ellialtioglu, Deniz Gunceler, Oguz Gulseren, Ersen Mete, Hatice Ünal |
|---|---|
| Přispěvatelé: | Fen Edebiyat Fakültesi |
| Rok vydání: | 2015 |
| Předmět: |
Electronic structure
Anatase Materials science Band gap Materials Science Binding energy Nanowire General Physics and Astronomy Charge carrier injection Photochemistry chemistry.chemical_compound Electronic and optical properties Charge redistribution Electron-hole generation Optical properties Nanowires Physics Hybrid density functional calculations Surfaces and Interfaces General Chemistry Condensed Matter Physics Energy gap Surfaces Coatings and Films Hybrid functional Hybrid density functional method Chemistry chemistry Chemical physics Electronic properties Titanium dioxide Density functional theory Absorption characteristics Optical and electronic properties |
| Zdroj: | Applied Surface Science |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2015.04.086 |
| Popis: | Mete, Ersen (Balikesir Author) 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. |
| Databáze: | OpenAIRE |
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