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Efficient improvements in the performance of Ru(II) π-expanded terpyridyl dyes in dye-sensitized solar cells: A theoretical study

Paper ID Volume ID Publish Year Pages File Format Full-Text
26792 43977 2015 7 PDF Available
Title
Efficient improvements in the performance of Ru(II) π-expanded terpyridyl dyes in dye-sensitized solar cells: A theoretical study
Abstract

•Properties of dyes related to the Jsc and Voc of DSSCs were investigated based on DFT calculation.•The designed HIS-2a shows red-shifted absorption spectra and enhanced transition intensity in NIR region.•HIS-2a is a promising candidate to further increase efficiency.

To overcome the shortcomings of traditional Ru dyes in low molar extinction coefficient (ϵ) of the metal-to-ligand charge transfer band in the near-infrared region, we designed and studied two Ru dyes, HIS-2a and HIS-2b derived from HIS-2. The intrinsic causes for varying short-circuit photocurrent density (Jsc) and open-circuit photovoltage (Voc) have been systematically investigated on the dyes and dye/(TiO2)38 systems including the conduction band energy shift, electronic structures, light harvesting efficiency, electron injection driving force, electronic coupling, dye regeneration driving force and so on. Those results suggest that, compared with HIS-2 and HIS-2b, HIS-2a has red-shifted absorption spectrum and increased transition intensity in NIR region, which would lead to a larger Jsc. At the same time, the conduction band energy of HIS-2a shifts little compared with other dyes, which will not have much effect on Voc. Hence, we could speculate that HIS-2a is a promising candidate with enhanced Jsc and a more efficient Ru(II) π-expanded terpyridyl dye. We also hope that this study will provide theoretical guidelines for the synthesis of new Ru dyes.

Graphical abstractTo overcome the shortcomings of traditional Ru dyes in low molar extinction coefficient (ϵ) in the near-infrared region, two Ru dyes, HIS-2a and HIS-2b derived from HIS-2, were designed and studied in depth based on density functional theory calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide

Keywords
Dye-sensitized solar cells; Density functional theory; Ru(II) terpyridyl sensitizer; Light harvesting efficiency; Conduction band energy shift
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Efficient improvements in the performance of Ru(II) π-expanded terpyridyl dyes in dye-sensitized solar cells: A theoretical study
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 301, 15 March 2015, Pages 40–46
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