Linear correlation between DSSC efficiency, intramolecular charge transfer characteristics, and NLO properties – DFT approach

Patil, Dinesh S.; Avhad, Kiran C.; Sekar, Nagaiyan

doi:10.1016/j.comptc.2018.06.006

Cited by 66 publications

(29 citation statements)

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“…Also, the values of J sc , V oc , and FF were found to follow the same trend as DSSC efficiency (Tables and ). Thus, we can safely conclude that the DSSC efficiency is directly correlated to the β 0 and γ 0 values of the sensitizers …”

Section: Resultsmentioning

confidence: 73%

Biphenyl‐Amine‐Based D‐π‐A’‐π‐A Sensitizers for DSSCs: Comparative Photo‐Conversion Efficiency in Iodide/triiodide and Cobalt‐Based Redox Electrolyte and DFT Study

et al. 2019

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We have designed and synthesized two dye molecules viz. MMR1 ((E)‐2‐cyano‐3‐(5‐((E)‐1‐cyano‐2‐(4′‐(dimethylamino)‐[1,1′‐biphenyl]‐4‐yl)vinyl)thiophen‐2‐yl)acrylic acid) and MMR2 (2‐((Z)‐5‐((5‐((E)‐1‐cyano‐2‐(4′‐(dimethylamino)‐[1,1′‐biphenyl]‐4‐yl)vinyl)thiophen‐2‐yl)methylene)‐4‐oxo‐2‐thioxothiazolidin‐3‐yl)acetic acid) with D‐π‐A’‐π‐A frameworks. The synthesized interfacial modifiers have dimethyl aniline as the donor group whereas cyanoacetic acid and rhodanine‐3‐acetic acid as the major acceptor groups in MMR1 and MMR2 respectively. The photophysical study in solution medium shows red shifted absorption maxima (λmax) for MMR2 vs MMR1. However, the molar extinction coefficient (ϵmax) for MMR2 is found to be lower than MMR1. The photovoltaic characterization of these molecules was carried out using iodide/triiodide and cobalt (II/III) based redox electrolytes for comparision. The molecules showed improved efficiency with the cobalt based electrolytes where MMR1 showed the highest power conversion efficiency (PCE) of 3.25% (Jsc=7.28 mA/cm2, Voc=0.713 V, FF=0.63). Further to have a deep insight into these synthesized molecules DFT studies were performed. The polarizability and hyperpolarizability values for the interfacial modifiers are calculated using DFT computation and are found to be correlated to the PCE.

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Section: Resultsmentioning

confidence: 73%

Biphenyl‐Amine‐Based D‐π‐A’‐π‐A Sensitizers for DSSCs: Comparative Photo‐Conversion Efficiency in Iodide/triiodide and Cobalt‐Based Redox Electrolyte and DFT Study

et al. 2019

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“…The broad peak at approximately 22.15° indicates an amorphous structure of chitosan. 20 The peaks corresponding to CuInS 2 appeared at 29.1°, 31.4°, 1–32 42.5°, and 49.1° for the planes (112), (200), (204), and (312), respectively. This indicated the complete conversion of In 2 S 3 into CuInS 2 .…”

Section: Resultsmentioning

confidence: 99%

“…1 Typically, the components of a DSSC include a TiO 2 mesoporous thin lm sensitized (Photoanode, PE) with N719 dye molecules, an electrolyte of iodide/triiodide (I À /I 3 À ), and a counter electrode (CE). 2 When the DSSCs are irradiated with light, the dye molecules reach their excited state.…”

Section: Introductionmentioning

confidence: 99%

“…1 Typically, the components of a DSSC include a TiO 2 mesoporous thin film sensitized (Photoanode, PE) with N719 dye molecules, an electrolyte of iodide/triiodide (I − /I 3 − ), and a counter electrode (CE). 2 When the DSSCs are irradiated with light, the dye molecules reach their excited state. The electrons in the excited state immediately move toward the semiconductor conduction band (CB) from the lowest-unoccupied-molecular-orbital (LUMO) of the dye molecules.…”

Section: Introductionmentioning

confidence: 99%

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Novel gamma-irradiated chitosan-doped reduced graphene-CuInS₂ composites as counter electrodes for dye-sensitized solar cells

et al. 2022

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“…The charge transfer phenomena in D‐ π‐ A system on semiconductor surface facilitates the electron injection properties of the sensitized dye . This type of extensive charge transfer (CT) in such push‐pull systems enhanced by the conjugation of π ‐bridge and the degree of non‐centrosymmetric charge distribution leads to large NLO properties which has direct impact on the DSSC efficiency . Some studies have revealed that thiazole based π ‐conjugated chromophores can be fabricated for small molecular organic solar cell which shows good power conversion efficiency ,.…”

Section: Introductionmentioning

confidence: 99%

Enhancement of Nonlinear Optical Properties of Indole Based Dyes through Electron Acceptor and π‐Linker for Dye‐Sensitized Solar Cell Applications

Sutradhar

Misra

2019

ChemistrySelect

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Six indole based thiazole substituted donor-π-acceptor molecules are designed and their nonlinear optical properties (NLO) are evaluated theoretically. Different electron withdrawing groups and π-linkers are used to understand their role in tuning the NLO properties. The NLO properties of the molecules are analyzed in gas phase and in different solvent medium through the dipole moment, static polarizability, first and second hyperpolarizabilities. Efficiency of the molecules are studied through HOMO-LUMO gap, frontier molecular orbitals, light harvesting efficiency, ionization potential, electron affinity and reorganization energy for hole and electron. All the dyes show maximum absorption wavelength in the visible region. The computed absorption spectra are well correlated with the HOMO-LUMO gaps of the molecules. The HOMO-LUMO gaps of all the dyes are found to be small, which lead to large NLO response. Results indicate that hyperpolarizability increases with increasing strength of the electron withdrawing group. In addition to the study of nonlinear optical property, we also calculate relevant parameters related to photovoltaic cells for two designed dyes which emerge suitable for this purpose. Photovoltaic parameters such as electron injection efficiency, exciton binding energy, and open circuit photovoltage are evaluated for dye sensitized solar cells (DSSC) applications. This study shows that alkyne π-linkers are better than the alkene π-linkers for desired applications. Overall, this study highlights the optical and photovoltaic nature of the dyes and reveals the influence of different πlinkers and electron acceptors in designing new materials for NLO and DSSC applications.[a] T.

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Linear correlation between DSSC efficiency, intramolecular charge transfer characteristics, and NLO properties – DFT approach

Cited by 66 publications

References 63 publications

Biphenyl‐Amine‐Based D‐π‐A’‐π‐A Sensitizers for DSSCs: Comparative Photo‐Conversion Efficiency in Iodide/triiodide and Cobalt‐Based Redox Electrolyte and DFT Study

Biphenyl‐Amine‐Based D‐π‐A’‐π‐A Sensitizers for DSSCs: Comparative Photo‐Conversion Efficiency in Iodide/triiodide and Cobalt‐Based Redox Electrolyte and DFT Study

Novel gamma-irradiated chitosan-doped reduced graphene-CuInS₂ composites as counter electrodes for dye-sensitized solar cells

Enhancement of Nonlinear Optical Properties of Indole Based Dyes through Electron Acceptor and π‐Linker for Dye‐Sensitized Solar Cell Applications

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Linear correlation between DSSC efficiency, intramolecular charge transfer characteristics, and NLO properties – DFT approach

Cited by 66 publications

References 63 publications

Biphenyl‐Amine‐Based D‐π‐A’‐π‐A Sensitizers for DSSCs: Comparative Photo‐Conversion Efficiency in Iodide/triiodide and Cobalt‐Based Redox Electrolyte and DFT Study

Biphenyl‐Amine‐Based D‐π‐A’‐π‐A Sensitizers for DSSCs: Comparative Photo‐Conversion Efficiency in Iodide/triiodide and Cobalt‐Based Redox Electrolyte and DFT Study

Novel gamma-irradiated chitosan-doped reduced graphene-CuInS2 composites as counter electrodes for dye-sensitized solar cells

Enhancement of Nonlinear Optical Properties of Indole Based Dyes through Electron Acceptor and π‐Linker for Dye‐Sensitized Solar Cell Applications

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Product

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Novel gamma-irradiated chitosan-doped reduced graphene-CuInS₂ composites as counter electrodes for dye-sensitized solar cells