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Theoretical study of cyclometalated Ru(II) dyes: Implications on the open-circuit voltage of dye-sensitized solar cells

Paper ID Volume ID Publish Year Pages File Format Full-Text
26818 43980 2013 10 PDF Available
Title
Theoretical study of cyclometalated Ru(II) dyes: Implications on the open-circuit voltage of dye-sensitized solar cells
Abstract

•A DFT study was performed to elucidate why variations in the Ru(H3tcterpy)L(NCS) dye affect the Voc of DSSC.•The interaction strengths of I− with oxidized dyes strongly correlate with the enhanced Voc.•The computational results suggest that the L structure influences the regeneration and recombination.

A density functional theory (DFT) study was performed to elucidate why variations in the 2-phenylpyrimidinato (L) ligand of cyclometalated Ru(H3tcterpy)L(NCS) dye affect the open-circuit photovoltage (Voc) of a dye-sensitized solar cell (DSSC) using an iodine/iodide redox couple, where tcterpy represents 4,4′,4″-tricarboxy-2,2′:6′,2″-terpyridine. Neutral dye molecules interact with I2 via the N atom of the L ligand and the S atom of the NCS ligand. Among the nine tested dyes, the intermolecular interaction strengths between the dye and I2 correspond to the reduced Voc of DSSC. Additionally, I− interacts with oxidized dye via the L ligand and via the NCS ligand, and a second I− bonds to the first I−. The interaction strengths of I− with oxidized dyes strongly correlate with the enhanced Voc. The computational results suggest that the L ligand structure influences the regeneration of oxidized dye and recombination. Consequently, the L ligand structure changes Voc.

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Keywords
Density functional theory; Dye-sensitized solar cell; Iodine; Iodide; Intermolecular interaction
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Theoretical study of cyclometalated Ru(II) dyes: Implications on the open-circuit voltage of dye-sensitized solar cells
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 272, 15 November 2013, Pages 80–89
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
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Price was $35.95
You save - $31
Price after discount Only $4.95
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