NDLI: First-principles study of Carbz-PAHTDDT dye sensitizer and two Carbz-derived dyes for dye sensitized solar cells

Content Provider	Springer Nature Link
Author	Mohammadi, Narges Wang, Feng
Copyright Year	2014
Abstract	Two new carbazole-based organic dye sensitizers are designed and investigated in silico. These dyes are designed through chemical modifications of the π-conjugated bridge of a reference organic sensitizer known as Carbz-PAHTDDT (S9) dye. The aim of designing these dyes was to reduce the energy gap between their highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and to red-shift their absorption response compared to those of the reference S9 dye sensitizer. This reference dye has a reported promising efficiency when coupled with ferrocene-based electrolyte composition. To investigate geometric and electronic structure, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were conducted on the new dyes as well as the reference dye. The present study indicated that the long-range correction to the theoretical model in the TD-DFT simulation is important to produce accurate absorption wavelengths. The theoretical studies have shown a reduced HOMO-LUMO gap and red-shifted absorption spectra for both of the new candidate dyes. In particular, the new S9-D1 dye is found to have significant reduced HOMO–LUMO energy gap, greater push–pull character and higher wavelengths of absorption when compared to the reference dye. Such findings suggest that the new dyes are promising and suitable for optoelectronic applications. Figure Influence of modifying linker of the reference dye on red-shifted absorption spectra in new dyes
Starting Page	1
Ending Page	9
Page Count	9
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	3
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-03-05
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	BHandH functional CAM-B3LYP functional DFT and TD-DFT calculations Dye sensitized solar cells Rational dye design Red shift Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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