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Tuning the electron donating ability in the triphenylamine-based D-π-A architecture for highly efficient dye-sensitized solar cells

Paper ID Volume ID Publish Year Pages File Format Full-Text
26418 43951 2014 9 PDF Available
Title
Tuning the electron donating ability in the triphenylamine-based D-π-A architecture for highly efficient dye-sensitized solar cells
Abstract

•Tuning the auxiliary donating ability together with different architecture significantly affects efficiency of dye-sensitized solar cells.•The architecture of 2D-D-π-A dye showed good property of wide absorption range from UV to near IR with strong charge-transfer character compared to D-D-π-A and D-π-A dye.•The electron injection mechanism can be performed by TDDFT using CAM-B3LYP.•Our model can be guidelines for improving sensitizers in DSSC applications.

A new series of triphenylamine-based organic dye sensitizers, namely TPA1-TPA6 with introduced auxiliary donor groups including carbazole and diphenylamine moieties to triphenylamine core, and with inserted fluorene moiety between triphenylamine and auxiliary donor, was designed and theoretically investigated. The starburst triphenylamine dyes acting as electron donor groups capped with mono- and di-substituted auxiliary donors coded as D-D-π-A and 2D-D-π-A respectively, were studied for the propose of comparison with only one triphenylamine moiety as donor, namely TPA, in the D-π-A system. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were conducted to investigate the molecular structures, frontier molecular orbitals, absorption spectra as well as dye-(TiO2)38 complexes of these dyes as implemented in the Gaussian 09 program. Among three dye architectures, the results suggested that the 2D-D-π-A system showed the largest absorption range. We found that different types of auxiliary donors provided different light-harvesting ability; the diphenylamine auxiliary donor can improve properties of red-shifted absorption region. In addition, the optimized geometries showed that adding of diphenylamine auxiliary donor provided smaller external dihedral angles (EDA) leading to wider absorption range with strong charge-transfer character compared to other dyes. Our results are suggested to be the possible reasons for the enhancement of conversion efficiency in dye-sensitized solar cells.

Graphical abstractTuning the electron donating ability in the triphenylamine-based dye was performed by introducing mono- and di-substituted auxiliary donors coded as D-D-π-A and 2D-D-π-A compared to conventional D-π-A architecture. The 2D-D-π-A architecture with diphenylamine auxiliary donor showed largest absorption range which is desirable for increasing light-harvesting ability.Figure optionsDownload full-size imageDownload as PowerPoint slide

Keywords
Triphenylamine; Dye-sensitized solar cells; Organic dyes; Density functional theory; 2D-D-π-A
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Tuning the electron donating ability in the triphenylamine-based D-π-A architecture for highly efficient dye-sensitized solar cells
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 273, 15 January 2014, Pages 8–16
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us