Synthesis of D-π-A type 4,5-diazafluorene ligands and Ru (II) complexes and theoretical approaches for dye-sensitive solar cell applications

Erden, İbrahim; Hatipoğlu, Arzu; Cebeci, Caner; Aydogdu, Seyda

doi:10.1016/j.molstruc.2019.127202

Cited by 10 publications

(3 citation statements)

References 35 publications

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“…As for the compositions of excited states discussion, it was shown that the frontier orbitals of the complexes comprise both metal d orbitals and ligand π orbitals. This enables the compounds to undergo charge transfer from metal to ligand (MLCT), ligand to metal charge transfer (LMCT), ligand field d-d transitions, and ligand to ligand transitions [48,49]. Fig.…”

Section: Chemistrymentioning

confidence: 99%

Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells

et al. 2022

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Dye is the key to the efficiency of harvesting solar energy in dye-sensitized solar cells (DSSCs). The dye performances such as light absorption, electron injection, and electron regeneration depend on the dye molecule structure. To predict it, one needs to compute the optimized molecule geometry, HOMO level, LUMO level, electron density distribution, energy gaps, and dipole moment in the ground and excited state. Chlorophyll-related chlorin and porphyrin, as well as their κ2O,O’ complexes with Fe(II/III), were investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) computations using the B3LYP method and def2-TZVP basis set. NPA charges also were calculated to know the valence of the metal cations exactly. In general, the calculations show that the metal cations introduced occupied d orbitals with lower oxidation potentials than the chlorophyll ligand orbitals, which are responsible for the emergence of additional absorption bands. The states result in effective band broadening and the redshift of spectrum absorbance that is expected to improve DSSC performance. Another requirement that has to be possessed is the ability of electron regeneration, electron injection, and dipole moment. The Fe(II) complex has fulfilled these requirements, but not the Fe(III) complex due to having a low electron injection capability. However, this work has shown that Fe(III) complex exhibits a non-innocence ligand. It results in trivalent to divalent state change, in the appearance of a ligand radical cation, an extra hole, and a broader absorption spectrum. It also can affect its other electronic properties, such as electron injection capability. Thus, it can be considered an attractive candidate for the sensitizer in DSSCs

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Section: Chemistrymentioning

confidence: 99%

Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells

et al. 2022

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“…At present, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) are the most widely used methods in computational simulation of the photophysical properties of organic small molecules and can predict and explain the properties of these molecules reasonably well. [13][14][15][16][17][18][19][20] For molecules with intramolecular charge transfer or charge separation, due to the complexity of the intramolecular electronic behavior, there may be discrepancies between the calculations and experiments; nonetheless, calculations still play an important role in molecular design and guiding experiments. [21][22][23][24] Long-range correction functionals were found to be more effective at solving the charge-transfer issue.…”

Section: Mtpapa-apycmentioning

confidence: 99%

Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye

Yang

Liu

Lü

et al. 2020

Int J of Quantum Chemistry

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Introduction of a heterocyclic ring and an amino‐ethyl‐amino group to donor‐acceptor (D‐A) type photosensitive dyes can modulate the lifetime of the charge separation generated in the D‐A dyes as well as their electronic and UV‐vis absorption properties. Here we perform density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations to study 11 derivatives of a triphenylamine‐pyrimidine, namely MTPA‐Pyc, in order to improve the performance of MTPA‐Pyc as solar cell sensitizers. Five heterocyclic rings and an amino‐ethyl‐amino group were introduced on the styryl moiety of MTPA‐Pyc. The results show that the introduction of heterocyclic rings generally causes an absorption red shift, but the absorption intensity reduces as a result of the increase in the dihedral angle between the donor and acceptor. Further, introduction of an amino‐ethyl‐amino group to these dyes with a heterocyclic ring modification disrupts the conjugation between the donor and acceptor, which does not benefit the absorption but may have the potential to increase the lifetime of charge separation of the dyes. We identify 2 out of 11 dyes that have the best potential for solar cell applications.

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“…These devices offer lower manufacturing costs as well as little environmental impact 6 , 7 , 7 – 10 . Among the several applications that can be manufactured with organic electronics, the most common are organic light-emitting diodes (OLED) 6 , 11 , organic photovoltaic (OPV) devices 12 – 14 , and also organic field-effect transistors (OFET) 15 , 16 .…”

Section: Introductionmentioning

confidence: 99%

Charge localization and hopping in a topologically engineered graphene nanoribbon

Pereira

Neto

Filho

et al. 2021

Sci Rep

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Graphene nanoribbons (GNRs) are promising quasi-one-dimensional materials with various technological applications. Recently, methods that allowed for the control of GNR’s topology have been developed, resulting in connected nanoribbons composed of two distinct armchair GNR families. Here, we employed an extended version of the Su-Schrieffer-Heeger model to study the morphological and electronic properties of these novel GNRs. Results demonstrated that charge injection leads to the formation of polarons that localize strictly in the 9-AGNRs segments of the system. Its mobility is highly impaired by the system’s topology. The polaron displaces through hopping between 9-AGNR portions of the system, suggesting this mechanism for charge transport in this material.

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Synthesis of D-π-A type 4,5-diazafluorene ligands and Ru (II) complexes and theoretical approaches for dye-sensitive solar cell applications

Cited by 10 publications

References 35 publications

Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells

Theoretical approach for Fe(II/III) and its chlorophyll-related complexes as sensitizers in dye-sensitized solar cells

Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye

Charge localization and hopping in a topologically engineered graphene nanoribbon

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