Effect of molecular and electronic structure on the light-harvesting properties of dye sensitizers

Download
2007-05-24
Mete, E.
Üner, Deniz
Cakmak, M.
Gulseren, O.
Ellialtoglu, S.
The systematic trends in structural and electronic properties of perylenediimide (PDI)-derived dye molecules have been investigated by DFT calculations based on the projector-augmented wave (PAW) method including gradient-corrected exchange-correlation effects. Time-dependent density functional theory (TDDFT) calculations have been performed to study the visible absorbance activity of these complexes. The effect of different ligands and halogen atoms attached to PDI were studied to characterize the light-harvesting properties. The atomic size and electronegativity of the halogen were observed to alter the relaxed molecular geometries, which in turn influenced the electronic behavior of the dye molecules. The ground-state molecular structure of isolated dye molecules studied in this work depends on both the halogen atom and the carboxylic acid groups. DFT calculations revealed that the carboxylic acid ligands did not play an important role in changing the HOMO-LUMO gap of the sensitizer. However, they serve as an anchor between the PDI and substrate TiO2 surface of the solar cell or photocatalyst. A commercially available dye sensitizer, ruthenium bipyridine [Ru(bpy)(3)](2+) (RuBpy), was also studied for electronic and structural properties in order to make a comparison with PDI derivatives for light-harvesting properties. Results of this work suggest that fluorinated, chlorinated, brominated, and iodinated PDI compounds can be useful as sensitizers in solar cells and in artificial photosynthesis.
JOURNAL OF PHYSICAL CHEMISTRY C

Suggestions

Interaction of BrPDI, BrGly, and BrAsp with the Rutile TiO2(110) Surface for Photovoltaic and Photocatalytic Applications: A First-Principles Study
Cakir, D.; GÜLSEREN, Oğuz; METE, ERSEN; Ellialtıoğlu, Süleyman Şinasi (American Chemical Society (ACS), 2011-05-12)
The adsorption of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) on the defect-free unreconstructed (UR) rutile TiO2(110) surface has been studied using total energy pseudopotential calculations based on density functional theory. All dye molecules form moderate chemical bonds with the defect-free UR rutile (110) surface in the most stable adsorption configurations. Electronic structure analysis reveals that HOMO and LUMO levels of the adsorbed dye molecules appear within the band gap a...
Study on the Effect of Chemically Different Substrates on Nucleation and Growth Mechanism of Perfluoropentacene Thin Films
Yavuz, Adem; Danışman, Mehmet Fatih (American Chemical Society (ACS), 2019-08-15)
We studied the effect of chemical properties of substrates on the structural properties of perfluoropentacene (PFP) thin films grown by the supersonic molecular beam deposition technique. To this end, we have used m-carborane-1-thiol, template-stripped gold, and mica substrate surfaces and investigated the PFP film properties as a function of film thickness and molecular flux (deposition rate). On all three substrates, the PFP molecules adsorb in standing-up orientation in the first layer and overlayers. Ho...
A Comparative Density Functional Study of Hydrogen Peroxide Adsorption and Activation on the Graphene Surface Doped with N, B, S, Pd, Pt, Au, Ag, and Cu Atoms
Duzenli, Derya (American Chemical Society (ACS), 2016-09-15)
The adsorption of the hydrogen peroxide (H2O2) molecule, which is known as the common form of reactive oxygen species in living cells, was investigated theoretically over pure graphene and heteroatom- (nitrogen-, boron-, and sulfur-) and metal-atom- (silver-, gold-, copper-, palladium-, and platinum-) doped graphene surfaces using the density functional theory (DFT) method. This study involved the optimization of pure and doped graphene surfaces, adsorption of the gas molecule on top of the doped atoms and ...
Metal-Enhanced Fluorescence from Silver Nanowires with High Aspect Ratio on Glass Slides for Biosensing Applications
Abel, Biebele; Coskun, Sahin; Mohammed, Muzaffer; Williams, Richard; Ünalan, Hüsnü Emrah; Aslan, Kadir (American Chemical Society (ACS), 2015-01-08)
High enhancement of fluorescence emission, improved fluorophore photostability, and significant reduction of fluorescence lifetimes have been obtained from high aspect ratio (>100) silver (Ag) nanowires. These quantities are found to depend on the surface loading of Ag nanowires on glass slides, where the enhancement of fluorescence emission increases with the density of nanowires. The surface loading dependence was attributed to the creation of intense electric fields around the network of Ag nanowires and...
Effects of boron doping on solid phase crystallization of in situ doped amorphous Silicon thin films prepared by electron beam evaporation
Sedani, Salar H.; Yasar, Ozlen F.; Karaman, Mehmet; Turan, Raşit (Elsevier BV, 2020-01-31)
In this work, we studied solid-phase crystallization of boron-doped non-hydrogenated amorphous Si films fabricated by electron beam evaporation equipped with effusion cells (e-Beam EC) on silicon nitride coated glass substrates. We investigated the effect of boron doping on the crystallization kinetics through a series of experiments with different boron doping concentrations controlled by the effusion cell temperature. We employed Raman spectroscopy, time-of-flight secondary ion mass spectroscopy, grazing ...
Citation Formats
E. Mete, D. Üner, M. Cakmak, O. Gulseren, and S. Ellialtoglu, “Effect of molecular and electronic structure on the light-harvesting properties of dye sensitizers,” JOURNAL OF PHYSICAL CHEMISTRY C, pp. 7539–7547, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42428.