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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.

ABSTRACT: 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.

SUBMITTER: Sun C

PROVIDER: S-EPMC5456617 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

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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.

Sun Chaofan C Li Yuanzuo Y Song Peng P Ma Fengcai F

Materials (Basel, Switzerland) 20161001 10

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 ef ...[more]

PMID: 28773937

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Project description:In order to study the photoelectric properties of the adsorption of different metal atoms on a two-dimensional (2D) perovskite surface, in this article, we built many models of Ag, Au, and Bi atoms adsorbed on 2D perovskite. We studied the rules influencing 2D perovskite adsorbing metal atoms with different n values (the n value is the number of inorganic layers of 2D perovskite; here n = 1, 2, and 3). Based on n = 2 2D perovskite, we successively used Ag, Au, and Bi metal atoms to adsorb on the 2D perovskite surface. Firstly, we calculated their adsorption energies. Based on the lowest energy principle, we found that Bi atom adsorption on the 2D perovskite surface gave the most stable structure among the three metal adsorptions because the energy of the Bi adsorption system was the smallest. Secondly, the electron transport process takes place from the s to the p orbital when Au and Ag atoms adsorb on the 2D perovskite surface, but in the Bi atom adsorption, the electron transport process takes place from the p to the p orbital, because the p-p orbital transport energy is lower than that of the s-p orbital. Therefore, Bi atom adsorption on the 2D perovskite surface can improve charge carrier transfer. Thirdly, we calculated the bond angles and bond energies of different metal adsorptions on 2D perovskite. Bi adsorption has greater interaction with the surface atoms of 2D perovskite than Ag or Au atom adsorption, which effectively enhances the surface polarization effects, and enhances the photoelectric properties of 2D perovskite. The light absorption spectrum further confirms that Bi atom adsorption has a greater impact on the 2D perovskite than the action of Ag or Au adsorption. Finally, in an experiment, we fabricated a 2D perovskite solar cell with an ITO/PEDOT:PSS/2D perovskite/PEI/Ag (Au, Bi) structure. The Bi electrode solar cell achieves the highest photoelectric conversion efficiency (PCE) of 15.16% among the three cells with forward scanning, which is consistent with the theoretical analysis. We believe that the adsorption of metals like Bi on a 2D perovskite surface as an electrode is conducive to improving the charge transport performance.

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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.

Publications

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

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