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Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs' applications.
- Source :
- Journal of Molecular Modeling; Oct2020, Vol. 26 Issue 10, p1-15, 15p
- Publication Year :
- 2020
-
Abstract
- Optoelectronic properties of triphenylamine dyes arising from the embedded five-membered π-linkers C<subscript>4</subscript>H<subscript>4</subscript>X (X = O, NH, S, Se, Te) and varying anchoring groups, cyanoacrylic acid and hydantoin, in D-π-π-A model are examined. The reported properties for both, isolated dyes and dye@TiO<subscript>2</subscript> complexes, are realized through density functional theory (DFT) and time-dependent DFT. The study reveals that chalcogen doping (X = S, Se, Te) enhances absorption and fluorescent emission spectra in the visible and NIR regions. The adsorption of the dyes on the TiO<subscript>2</subscript> cluster has been simulated. Alteration of the UV-Vis spectra and electron density redistribution for the complexes from individual dyes are examined and analyzed. The binding energies relate to the nature of the heteroatoms X; the complexes dye@TiO<subscript>2</subscript> with heavier heteroatoms Se and Te demonstrate stronger binding. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 26
- Issue :
- 10
- Database :
- Complementary Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 146530671
- Full Text :
- https://doi.org/10.1007/s00894-020-04542-x