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Abstract: The systematic trends in structural and electronic properties of perylenediimide PDI derived dye molecules have been investigated by DFT calculationsbased on projector augmented wave PAW method including gradient correctedexchange-correlation effects. TDDFT calculations have been performed to studythe visible absorbance activity of these complexes. The effect of differentligands and halogen atoms attached to PDI were studied to characterize thelight harvesting properties. The atomic size and electronegativity of thehalogen were observed to alter the relaxed molecular geometries which in turninfluenced the electronic behavior of the dye molecules. Ground state molecularstructure of isolated dye molecules studied in this work depends on both thehalogen atom and the carboxylic acid groups. DFT calculations revealed that thecarboxylic acid ligands did not play an important role in changing theHOMO-LUMO gap of the sensitizer. However, they serve as anchor between the PDIand substrate titania surface of the solar cell or photocatalyst. Acommercially available dye-sensitizer, ruthenium bipyridine RuBpy, was alsostudied for electronic and structural properties in order to make a comparisonwith PDI derivatives for light harvesting properties. Results of this worksuggest that fluorinated, chlorinated, brominated, and iyodinated PDI compoundscan be useful as sensitizers in solar cells and in artificial photosynthesis.



Author: E. Mete, D. Uner, M. Cakmak, O. Gulseren, S. Ellialtioglu

Source: https://arxiv.org/







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