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An Experimental and Theoretical Investigation of the Electronic Structures and Photoelectrical Properties of Ethyl Red and Carminic Acid for DSSC Application

1
College of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, China
2
Department of Physics, Liaoning University, Shenyang 110036, Liaoning, China
*
Author to whom correspondence should be addressed.
Academic Editor: Federico Bella
Materials 2016, 9(10), 813; https://doi.org/10.3390/ma9100813
Received: 14 August 2016 / Revised: 21 September 2016 / Accepted: 27 September 2016 / Published: 1 October 2016
(This article belongs to the Section Energy Materials)
The photoelectrical properties of two dyes—ethyl red and carminic acid—as sensitizers of dye-sensitized solar cells were investigated in experiments herein described. In order to reveal the reason for the difference between the photoelectrical properties of the two dyes, the ground state and excited state properties of the dyes before and after adsorbed on TiO2 were calculated via density functional theory (DFT) and time-dependent DFT (TDDFT). The key parameters including the light harvesting efficiency (LHE), the driving force of electron injection ( Δ G inject ) and dye regeneration ( Δ G regen ), the total dipole moment ( μ normal ), the conduction band of edge of the semiconductor ( Δ E CB ), and the excited state lifetime (τ) were investigated, which are closely related to the short-circuit current density ( J sc ) and open circuit voltage ( V oc ). It was found that the experimental carminic acid has a larger J sc and V oc , which are interpreted by a larger amount of dye adsorbed on a TiO2 photoanode and a larger Δ G regen , excited state lifetime (τ), μ normal , and Δ E CB . At the same time, chemical reactivity parameters illustrate that the lower chemical hardness (h) and higher electron accepting power (ω+) of carminic acid have an influence on the short-circuit current density. Therefore, carminic acid shows excellent photoelectric conversion efficiency in comparison with ethyl red. View Full-Text
Keywords: photoelectric conversion efficiency; density functional theory; excited state; chemical reactivity parameters; dye-sensitized solar cell photoelectric conversion efficiency; density functional theory; excited state; chemical reactivity parameters; dye-sensitized solar cell
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MDPI and ACS Style

Sun, C.; Li, Y.; Song, P.; Ma, F. An Experimental and Theoretical Investigation of the Electronic Structures and Photoelectrical Properties of Ethyl Red and Carminic Acid for DSSC Application. Materials 2016, 9, 813.

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