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Assembly, charge-transfer and solar cell performance with porphyrin-C₆₀ on NiO for p-type dye-sensitized solar cells.

ABSTRACT: A series of zinc tetraphenylporphyrin photosensitizers furnished with three different anchoring groups, benzoic acid, phenylphosphonate and coumarin-3-carboxylic acid, were prepared using 'click' methodology. All three gave modest performances in liquid junction devices with I₃^-/I^- as the electrolyte. The distinct spectroscopic properties of the porphyrins allowed a detailed investigation of the adsorption behaviour and kinetics for charge transfer at the NiO|porphyrin interface. The adsorption behaviour was modelled using the Langmuir isotherm model and the phosphonate anchoring group was found to have the highest affinity for NiO (6.65 × 10⁴M^-1) and the fastest rate of adsorption (2.46 × 10⁷cm²mol^-1min^-1). The photocurrent of the p-type dye-sensitized solar cells increased with increasing dye loading and corresponding light harvesting efficiency of the electrodes. Coordinating the zinc to a pyridyl-functionalized fullerene (C₆₀PPy) extended the charge-separated state lifetime from ca 200 ps to 4 ns and a positive improvement in the absorbed photon to current conversion efficiency was observed. Finally, we confirmed the viability of electron transfer from the appended C₆₀PPy to phenyl-C61-butyric acid methyl ester, a typical electron transporting layer in organic photovoltaics. This has implications for assembling efficient solid-state tandem solar cells in the future. This article is part of a discussion meeting issue 'Energy materials for a low carbon future'.

SUBMITTER: Benazzi E

PROVIDER: S-EPMC6635627 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Here, we have designed a series of dyes following the donor-π-acceptor (D-π-A) architecture by incorporating tetrathiafulvalene (TTF) as the donor unit and phthalazine (PTZ), diketopyrrolopyrrole (DPP) and quinoxaline (QNX) as the acceptor units, along with the thiophene unit as a π-bridge. The designed dyes have been designated as TTF-PTZ, TTF-DPP and TTF-QNX respectively. We have used cyanoacrylic acid as the anchoring group for the dyes TTF-PTZ and TTF-DPP, while for the third dye, TTF-QNX, we used a carboxylic group. The structural, electronic and photochemical properties of the designed dyes are investigated under the regime of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. In this regard, the dihedral angle, energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), energy difference between the HOMO and LUMO (Δ H-L values), partial density of states (PDOS), ground state oxidation potential (GSOP), excited state oxidation potential (ESOP), ionization potential (IP), electron affinity (EA), molecular electrostatic potential surface (MEPS) analysis, reorganization energy (λ), electronic coupling matrix element (V), charge transfer rate (k CT), hopping mobility (μ hop), absorption spectra, exciton binding energy (EBE) and electron density difference (EDD) of the designed dyes are calculated. This study reveals that the dyes TTF-DPP-4 and TTF-DPP-6' exhibit the lowest Δ H-L values. The study also reveals that the attachment of the -NH2 group at the donor unit and the -NO2 and -CF3 groups at the acceptor units lower the Δ H-L values of all of the designed dyes. We have also observed that the GSOP of all the designed dyes lie below the redox potential of the I-/I3 - electrolyte couple. However, the ESOP of the TTF-PTZ and TTF-QNX groups of dyes, along with the most of the dyes belonging to the TTF-DPP group, lie above the conduction band of the TiO2 semiconducting surface. Moreover, the total reorganization energy (λ tot) values are low for the TTF-DPP and TTF-QNX groups of dyes, which confirm the better electron-hole separation efficiency in these groups of dyes. Furthermore, the absorption properties of the designed dyes indicate that the TTF-DPP groups of dyes possess the maximum absorption wavelength (λ max) values and attachment of the -CH3 group at the donor part increases the electron density of the dyes, which in turn results into the maximum red-shift. Therefore, the study reveals that the designed dyes are likely to exhibit facile charge transport. Moreover, the electronic properties of the dye-TiO2 clusters strengthen the performance of the dyes compared to those of the isolated dyes. Hence, our study provides good recommendations for the further design of dyes to enhance the performance of dye-sensitized solar cells (DSSCs).

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Assembly, charge-transfer and solar cell performance with porphyrin-C₆₀ on NiO for p-type dye-sensitized solar cells.

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Assembly, charge-transfer and solar cell performance with porphyrin-C₆₀ on NiO for p-type dye-sensitized solar cells.