N -heterocyclic linkers from 1,2-diaza-1,3-dienes for dye-sensitized solar cells: DFT calculations, synthesis and photovoltaic performance

Fattori, Alberto; Majer, Roberta; Mazzanti, Andrea; Ottaviani, M. Francesca; Modelli, Alberto; Mantellini, Fabio; Santeusanio, Stefania

doi:10.1016/j.dyepig.2017.05.058

Cited by 11 publications

(3 citation statements)

References 57 publications

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“…Three push-pull Donor-π-Acceptor structured dyes 4, 5 and 6 having imidazo [1,2-a]pyridine heterocycles as additional π-conjugated linker was synthesized. Triphenylamine (TPA) was introduced as an electron-donor unit and cyanoacetic acid through thiophene as linker 4 and 5 or double rhodanine acetic acid 6 were employed as anchoring groups in different positions of the heterocyclic core [16]. DSSC devices with these dyes 4-6 were assembled and tested using different electrolytes and dye baths.…”

Section: Microwave Synthesized Dyes/sensitizers In Dsscsmentioning

confidence: 99%

Microwave Synthesized Functional Dyes

Marganakop¹,

Kattimani²,

Satyanarayana³

et al. 2021

Microwave Heating - Electromagnetic Fields Causing Thermal and Non-Thermal Effects

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Microwave chemistry involves the application of microwave radiation to chemical reactions and has played an important role in organic synthesis. Functional dyes are those with hi-tech applications and this chapter attempts to provide an overview of the recent developments in microwave-assisted synthesis of functional dyes. Emphasis has been paid to the microwave-assisted synthesis of dye molecules which are useful in hi-tech applications such as optoelectronics (dye-sensitized solar cells), photochromic materials, liquid crystal displays, newer emissive displays (organic-light emitting devices), electronic materials (organic semiconductors), imaging technologies (electrophotography viz., photocopying and laser printing), biomedical applications (fluorescent sensors and anticancer treatment such as photodynamic therapy). In this chapter, the advantages of microwaves as a source of energy for heating synthesis reactions have been demonstrated. The use of microwaves to functional dyes is a paradigm shift in dye chemistry. Until recently most academic laboratories did not practice this technique in the synthesis of such functional dyes but many reports are being appeared in the journals of high repute.

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Section: Microwave Synthesized Dyes/sensitizers In Dsscsmentioning

confidence: 99%

Microwave Synthesized Functional Dyes

Marganakop¹,

Kattimani²,

Satyanarayana³

et al. 2021

Microwave Heating - Electromagnetic Fields Causing Thermal and Non-Thermal Effects

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“…The authors reported a study relationship with the photovoltaic properties for three macrocycles in function of isomeric effect in the spacer. The calculations were performed using Gaussian 09 16-18, program with B3LYP functional[58][59][60][61] and 6-31-6 (d, 2p) as basis set[64] in order to investigate the molecular geometry, electronic structures, and optical properties of o-PDT, m-PDT and p-PDT…”

mentioning

confidence: 99%

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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“…24 Consequently, TPA are considered as ideal donor units in organic dyes, because are able to exhibit a good electron donating and high hole-transporting capability. 24,25 New dyes based on TPA as electron donor group have been studied from experimental, [26][27][28][29][30] and theoretical, 16,27,[31][32][33][34] point of views. Hence, a lot of effort has been dedicated to understand the relationship between the molecular structure of these dyes based on TPA, CA and different π-spacers, in order to analyze their charge-transporting properties.…”

Section: Introductionmentioning

confidence: 99%

Optoelectronic Properties of Triphenylamine Based Dyes for Solar Cell Applications. A DFT Study

Fahim¹,

Bouzzine²,

Hamidi³

et al. 2017

Quim. Nova

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Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2'-bithiophene unit in position 3 and 3' by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2'-bithiophene in the (D-π-A) arrangement allow to modify the LUMO's energy of the dyes, while the HOMO´s energy is slightly affected.

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N -heterocyclic linkers from 1,2-diaza-1,3-dienes for dye-sensitized solar cells: DFT calculations, synthesis and photovoltaic performance

Cited by 11 publications

References 57 publications

Microwave Synthesized Functional Dyes

Microwave Synthesized Functional Dyes

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

Optoelectronic Properties of Triphenylamine Based Dyes for Solar Cell Applications. A DFT Study

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