Panchromatic Ru (II) Dipyrrins as NCS Free Sensitizers Showing Highest Efficiency for DSSCs

Swetha, T.; Niveditha, S.; Bhanuprakash, K.; Singh, Surya Prakash

doi:10.1016/j.electacta.2014.11.198

Cited by 17 publications

(10 citation statements)

References 54 publications

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“…It was expected to be a sensitizer candidate applied in DSSCs due to its good spectral characteristics and suitable oxidation. But the isothiocyanato groups are well known to be the weakest part of the sensitizer from chemical stability perspective . Herein, we embarked the design and calculation of a series of thiocyanate‐free ruthenium porphyrin complexes with axial phenyl‐type groups, [(HOOC) 4 (TBPor)Ru(L′) 2 ] 2– (L′ = Ph ( 1 ), PhF 2 ( 2 ), PhCl 2 ( 3 ), PhBr 2 ( 4 ), and PhI 2 ( 5 )).…”

Section: Introductionmentioning

confidence: 99%

Thiocyanate‐free ruthenium(II) tetrabenzoporphyrin sensitizers for photoelectrochemical cell: A DFT/TD‐DFT probe for stability of axial donor ligands

Guo

et al. 2016

Int J of Quantum Chemistry

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Although previously studied [(HOOC)4(TBPor)Ru(NCS)2]2– (A; TBPor = tetrabenzoporphrin) avoided the intrinsic π‐stacking aggregation of planar metallophorphryins via incorporating two axial ligands, these isothiocyanato groups are believed to be the weakest part of the sensitizer while operating in dye‐sensitized solar cells (DSSCs). In this work, a series of thiocyanate‐free ruthenium porphyrin complexes featuring with phenyl/substituted‐phenyl axial groups, [(HOOC)4(TBPor)Ru(L′)2]2– (L′ = Ph (1), PhF2 (2), PhCl2 (3), PhBr2 (4), and PhI2 (5)), have been examined using density functional theory (DFT) and time‐dependent DFT (TD‐DFT). Both analyses of electronic structures and calculations of interaction energies demonstrate that the Ru‐L′ interaction in 1–5 is significantly enhanced relative to the Ru‐NCS in A, which will raise chemical stability of the former in DSSCs. Single‐electron oxidation mechanism has been proposed. Oxidation potentials (E0) are increased by 0.2–0.6 V when changing axial groups from NCS to Ph/PhX2. The spin‐orbit coupling (SOC) relativistic effects can be negligible in computing E0 values. TD‐DFT calculations show that 1–5 have more intense Q band in the visible region than A does. Taken together, high chemical stability, suitable oxidation potential and expanding absorption spectra would allow for potential applications of the thiocyanate‐free sensitizers in DSSCs. © 2016 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 99%

Thiocyanate‐free ruthenium(II) tetrabenzoporphyrin sensitizers for photoelectrochemical cell: A DFT/TD‐DFT probe for stability of axial donor ligands

Guo

et al. 2016

Int J of Quantum Chemistry

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“…Ruthenium complexes for DSSC[26][27][28][29][30][31][32][33].On the other hand, in this research also have been reported the theoretical studies towards the effect the spacer molecule in macrocycles. The linear molecule…”

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confidence: 59%

Ligands and Coordination Compounds Used as New Photosensitized Materials for the Construction of Solar Cells

Torres¹

2020

Stability and Applications of Coordination Compounds

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Ligand with conjugated π systems presents high planar and delocalized electronic density, which allows it to capture the radiations with an energy interval of wavelengths between 400 and 600 nm. The ligands can be linked to inorganic materials favoring the interchange in the system. Lewis acids improve the electronic distribution between donor and acceptor favoring the optical and electronic properties, yielding superior efficiencies. In this chapter, the evolution of the ligands such as Porphyrins, Metal-free organic dyes, and Ruthenium complexes used, and the construction of solar cells is described. In this context, three different small-molecule acceptors-donors are reported; o-PDT, m-PDT and p-PDT, based on phenyldiammine (PD) as spacer, and Thiazole (T) were designed and synthesized. There were estimated electronic, optical and photovoltaic parameters for these molecules. The interaction energies of functional groups for PD and T molecules, with DFT/B3LYP method, gas phase with 6-31g (d, 2p) basis sets, were represented and computed. The best photovoltaic parameters were described for p-PDT with PCE 26.18%, Jsc = 14.79 mAcm 2 and ΔE = 2.66 eV. The metal ion influences the electronic properties and decreases the ΔE GAP. The incorporation of the transition metals into hyperconjugated systems provides rigidity and effects of electronic back donation.

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“…29 0.5 mM dye in MeOH. 30 Two dipirrinato ruthenium(II) complexes were published in the same year by Singh and coworkers [40]. These compounds had two dcbipy ligands and a dipirrine anionic ligand, with a 4-tolyl substituent in the case of 17a and a hexyl-bearing terthiophene in 17b (structures in Figure 10).…”

Section: For All Data)mentioning

confidence: 99%

Recent Investigations on Thiocyanate-Free Ruthenium(II) 2,2′-Bipyridyl Complexes for Dye-Sensitized Solar Cells

et al. 2021

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Three decades ago, dye-sensitized solar cells (DSSCs) emerged as a method for harnessing the energy of the sun and for converting it into electricity. Since then, a lot of work has been devoted to create better global photovoltaic efficiencies and long term stability. Among photosensitizers for DSSCs, thiocyanate-free ruthenium(II) complexes have gained increasing interest due to their better stability compared to conventional thiocyanate-based complexes, such as benchmark dyes N719 and Z907. In this mini-review, two classes of thiocyanate-free Ru(II) complexes are presented: (a) bis-bipyridyl compounds bearing an ancillary cyclometalating bidentate ligand; (b) bipyridyl compounds bearing non-cyclometalating ancillary ligands. The coverage, mainly from 2014 up to now, is not exhaustive, but illustrates the most recent design strategies and photovoltaic properties of these two families of ruthenium(II) dyes.

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Panchromatic Ru (II) Dipyrrins as NCS Free Sensitizers Showing Highest Efficiency for DSSCs

Cited by 17 publications

References 54 publications

Thiocyanate‐free ruthenium(II) tetrabenzoporphyrin sensitizers for photoelectrochemical cell: A DFT/TD‐DFT probe for stability of axial donor ligands

Thiocyanate‐free ruthenium(II) tetrabenzoporphyrin sensitizers for photoelectrochemical cell: A DFT/TD‐DFT probe for stability of axial donor ligands

Ligands and Coordination Compounds Used as New Photosensitized Materials for the Construction of Solar Cells

Recent Investigations on Thiocyanate-Free Ruthenium(II) 2,2′-Bipyridyl Complexes for Dye-Sensitized Solar Cells

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