Please use this identifier to cite or link to this item:
Full metadata record
DC FieldValueLanguage
dc.contributor.authorSupawadee Namuangruken_US
dc.contributor.authorSiriporn Jungsuttiwongen_US
dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorVinich Promaraken_US
dc.contributor.authorTaweesak Sudyoadsuken_US
dc.contributor.authorBavornpon Jansangen_US
dc.contributor.authorMasahiro Eharaen_US
dc.description.abstract© 2015, Springer-Verlag Berlin Heidelberg. The electronic structure and photophysical properties of five coumarin-based donor–π–acceptor (D–π–A)-type organic dyes for a dye-sensitized solar cell (DSSC) which were recently developed have been investigated using the time-dependent density functional theory and the symmetry-adapted cluster configuration interaction method. Theoretical calculations including the solvent effect in state-specific and linear-response scheme reproduced the experimental UV–Vis absorption spectra of these dyes satisfactorily. The π-spacers, thiophene and thiophene–phenylene mixed units, affect the planarity of the molecular structures which is relevant to the photophysical properties and charge polarization. Energy levels of the frontier orbitals and charge separation were analyzed, and the thiophene linker was found to be effective for the electron injection in DSSC. The adsorption of these dyes on the TiO2anatase (101) surface and the electron injection mechanism were also investigated using a dye–(TiO2)38cluster model employing PBE and TD-CAM-B3LYP calculations, respectively. The adsorption energies of these dyes were estimated to be ~14 kcal/mol, indicating strong adsorption of dye to a TiO2surface by carboxylate group. The possible direct electron injection mechanism was suggested in the present coumarin-based D–π–A dyes in a dye–TiO2interacting system.en_US
dc.titleCoumarin-based donor–π–acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanismen_US
article.title.sourcetitleTheoretical Chemistry Accountsen_US
article.volume135en_US National Science and Technology Development Agencyen_US Rajathanee Universityen_US Mai Universityen_US Institute of Science and Technologyen_US Institutes of Natural Sciences - Research Center for Computational Scienceen_US
Appears in Collections:CMUL: Journal Articles

Files in This Item:
There are no files associated with this item.

Items in CMUIR are protected by copyright, with all rights reserved, unless otherwise indicated.