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dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorPipat Khongprachaen_US
dc.contributor.authorSupawadee Namuangruken_US
dc.contributor.authorJittima Meepraserten_US
dc.contributor.authorChirawat Chitpakdeeen_US
dc.contributor.authorSiriporn Jungsuttiwongen_US
dc.contributor.authorVinich Promaraken_US
dc.description.abstract© 2014, Springer-Verlag Berlin Heidelberg. Based on our recent report on a high overall conversion efficiency of the dye namely CCT3A exhibiting 96 % of the standard N719-based cell (Sudyoadsuk et al. in Eur J Org Chem, 23:5051–5063, 2013), a new series of metal-free organic donor–π–acceptor dyes are systematically further designed by an assistance of density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. By taking carbazole–carbazole as a double-donor group and cyanoacrylic acid as an acceptor units, the π-linkers have been varied with different transporting moieties to investigate their potential performances in dye-sensitized solar cells (DSSCs) and evaluated through optimized geometries, charge distributions, electronic structures, simulated absorption spectra, and free energies of electron injection. The absorption spectrum of CCTA, one of our dyes in CCT3A series, was simulated by five different DFTs with various exchange–correlation functions to validate an appropriate functional prior to being employed as the functional of choice to investigate our new designed dyes. The long-range-corrected TD-CAM-B3LYP is found to provide the best results in predicting the λmax close to experimental data. The variation of π-linkers strongly affects the molecular orbital energy levels. The efficiencies of all dyes as sensitizers in DSSCs are also predicted by analyzing the important key parameters (the HOMO–LUMO energy gap (ΔH–L), dipole moment change (Δμ), distance of charge transfer upon excitation from ground to excited state (DCT), free energies of injection (ΔGinject), and light-harvesting efficiencies). Our results suggest that the two carbazole–carbazole-based dyes containing thieno [3,2-b]thiophene and benzothiadiazole as the π-linker exhibit higher efficiencies than the existing CCTA dye.en_US
dc.titleTheoretical study of linker-type effect in carbazole–carbazole-based dyes on performances of dye-sensitized solar cellsen_US
article.title.sourcetitleTheoretical Chemistry Accountsen_US
article.volume133en_US Mai Universityen_US Universityen_US National Science and Technology Development Agencyen_US Rajathanee Universityen_US University of Technologyen_US
Appears in Collections:CMUL: Journal Articles

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