Structure and dynamics of TiO2-anchored D205 dye in ionic liquids and acetonitrile

Blazhynska, Margaret M.; Stepaniuk, Daria S.; Koverga, Volodymyr; Kyrychenko, Alexander; Idrissi, A.; Kalugin, Oleg N.

doi:10.1016/j.molliq.2021.115811

Cited by 3 publications

(2 citation statements)

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“…As discussed by El-Zohry et al, may be some twisted, locally excited, short-lived populations of the dye are present only in case of pure ACN, which are the reasons for this decay character of the DAS of τ 3 in pure ACN; however, it is not clear why the τ 3 DAS shows no indication of the decay character in BmimBF 4 –ACN mixtures, even at very low IL content ( X IL = 0.05). Thus, in order to get further insights regarding the interpretation of this timescale, we are planning to carry out molecular modeling to get information about the relaxation dynamics of D149 (relaxation time of twisting process of the dye, hydrogen bonding between dye, and the components of IL–MS mixture). − …”

Section: Resultsmentioning

confidence: 99%

Effect of the Mixture Composition of BmimBF₄–Acetonitrile on the Excited-State Relaxation Dynamics of a Solar-Cell Dye D149: An Ultrafast Transient Absorption Study

et al. 2021

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The excited-state relaxation dynamics of D149, one of the metal-free substituted indoline dyes used in dye-sensitized solar cells, is studied in the whole composition range of the 1butyl-3-methylimidazolium tetrafluoroborate (BmimBF 4 )−acetonitrile binary mixture by using time-integrated absorption, emission, and time-resolved transient absorption (TA) spectroscopies. The comparative analysis of absorption and emission spectra indicates that the value of Stokes shift reduces monotonically with decreasing mixture polarity. The global analysis of timeresolved TA spectra indicates the presence of four different time components related to different processes in the excited state of the dye. Importantly, the observed timescales are highly sensitive to composition, polarity, and viscosity of the binary mixture. Increase of viscosity and decrease of polarity observed for increasing ionic liquid (IL) content in the mixture lead to overall increase in the emission lifetime (S 1 −S 0 ) of D149. At a lower IL mole fraction (X IL = 0.1), the emission lifetime shows a minimum that can be traced back to the change from the situation in which the local environment of the dye is dominated by the interactions in acetonitrile to that in which it is dominated by those in BmimBF 4 . This also is reflected in the occurrence of a minimum in relative quantum yield in the same range of X IL . The origin of the other moderately long-time component (33 ps in ACN-120 ps in BmimBF 4 ) is still debatable; however, for pure IL and all the mixtures, the composition dependence of this timescale is similar to that of the longest emission lifetime.

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Section: Resultsmentioning

confidence: 99%

Effect of the Mixture Composition of BmimBF₄–Acetonitrile on the Excited-State Relaxation Dynamics of a Solar-Cell Dye D149: An Ultrafast Transient Absorption Study

et al. 2021

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“…Thus, in order to get further insights regarding the interpretation of this timescale, we are planning to carry out molecular modeling to get information about the relaxation dynamics of D149 (relaxation time of twisting process of the dye, hydrogen bonding between dye and the components of IL-MS mixture). [66][67][68] In summary we can conclude that, for pure IL the origin of 3 is mainly due to solvation, whereas in case of pure ACN, the origin of 3 remains contradictory. Moreover, this relaxation time is affected by the decrease/increase of the polarity/viscosity of the D149 dye environment in a very similar fashion as 4 , i.e.…”

Section: Discussion Of Four Global Analysis Time Constantsmentioning

confidence: 73%

The Effect of the Mixture Composition of BmimBF4-Acetonitrile on the Excited State Relaxation Dynamics of a Solar Cell Dye D149: An Ultrafast Transient Absorption Study

Maity

Piątkowski²,

Polok³

et al. 2021

Preprint

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It has been recognized that the understanding of the photo physic of the dyes used in solar cells in an important step in improving their efficiency. Certainly using ionic liquid as an electrolyte is a good solution as it stabilizes the excited state of the dye, however, because of the high viscosity, the diffusion of the components of the solar cell (dye, electrolyte, the chosen redox couple) is very low and has consequences on the other processes (Forward and backward processes). One of the ideas, is to modulate the viscosity of the ionic liquid by mixing the ionic liquid with a solvent. The goal then of this work is to quantify the mixture composition dependence of the excited state relaxation times. Other studies should be carried out to quantify the mixture dependence on the time characteristics of other processes (charge injection, collection etc.) to optimize the working optimal conditions of the solar cell. Following this goal, the present study is devoted to characterize the relaxation time of in the whole mixture composition of BmimBF4 and acetonitrile and in the neat components. For the first time, the decay relaxation times of the first excited electronic state of D149 dye, as obtained by transient absorption spectroscopy (TAS). These relaxation times are monitored by a gradual change of the local structure around a dye, from the one dominated by the interionic interactions, high viscosity and low polarity (as quantified by the static dielectric constant) in BmimBF4 to the one that is dominated by dipole-dipole interactions, low viscosity and high polarity in acetonitrile.<br>

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Solvatochromism of a D205 indoline dye at the interface of a small TiO₂-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study

Stepaniuk

Blazhynska

Koverga

et al. 2021

Molecular Simulation

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Structure and dynamics of TiO2-anchored D205 dye in ionic liquids and acetonitrile

Cited by 3 publications

References 58 publications

Effect of the Mixture Composition of BmimBF₄–Acetonitrile on the Excited-State Relaxation Dynamics of a Solar-Cell Dye D149: An Ultrafast Transient Absorption Study

Effect of the Mixture Composition of BmimBF₄–Acetonitrile on the Excited-State Relaxation Dynamics of a Solar-Cell Dye D149: An Ultrafast Transient Absorption Study

The Effect of the Mixture Composition of BmimBF4-Acetonitrile on the Excited State Relaxation Dynamics of a Solar Cell Dye D149: An Ultrafast Transient Absorption Study

Solvatochromism of a D205 indoline dye at the interface of a small TiO₂-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study

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Structure and dynamics of TiO2-anchored D205 dye in ionic liquids and acetonitrile

Cited by 3 publications

References 58 publications

Effect of the Mixture Composition of BmimBF4–Acetonitrile on the Excited-State Relaxation Dynamics of a Solar-Cell Dye D149: An Ultrafast Transient Absorption Study

Effect of the Mixture Composition of BmimBF4–Acetonitrile on the Excited-State Relaxation Dynamics of a Solar-Cell Dye D149: An Ultrafast Transient Absorption Study

The Effect of the Mixture Composition of BmimBF4-Acetonitrile on the Excited State Relaxation Dynamics of a Solar Cell Dye D149: An Ultrafast Transient Absorption Study

Solvatochromism of a D205 indoline dye at the interface of a small TiO2-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study

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Effect of the Mixture Composition of BmimBF₄–Acetonitrile on the Excited-State Relaxation Dynamics of a Solar-Cell Dye D149: An Ultrafast Transient Absorption Study

Effect of the Mixture Composition of BmimBF₄–Acetonitrile on the Excited-State Relaxation Dynamics of a Solar-Cell Dye D149: An Ultrafast Transient Absorption Study

Solvatochromism of a D205 indoline dye at the interface of a small TiO₂-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study