A periodic density functional theory investigation of tetrazole derivatives adsorbed on anatase TiO 2  surface applied in dye-sensitized solar cell

Karami, Marzieh; Beni, Ali Reza Salimi; Hosseinzadeh, Behzad

doi:10.1016/j.susc.2017.06.008

Cited by 7 publications

(3 citation statements)

References 38 publications

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“…These results are in good accordance with our present calculated Fermi energies of adsorbed CA on the TiO 2 surface. 65 Recently, lots of researchers reported the cell performance and stability of the DSSCs improved by introducing the CA molecule to the dye/ TiO 2 surface. 66−68 The overall result from the theoretical calculation supported the experimental part more efficiently.…”

Section: Resultsmentioning

confidence: 99%

Design and Synthesis of the D−π–A-Structured Coadsorbents with the Phenanthraquinone Core and Its Application in Dye-Sensitized Solar Cells

et al. 2020

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Highly efficient different coadsorbents using phenanthraquinone coupled with benzene/naphthalene as the donor (D), benzene acting as the π-spacer (π), and variation in acceptor (A) like aromatic/aliphatic OH-, COOH-, triazole-based derivatives were synthesized. These eight D−π–A-based coabsorbents are effectively examined for their application in dye-sensitized solar cells. The presence of hetero atoms and a dense conjugated system paved the way for the hole mobility and the rise of organic photovoltaic properties. Both the electrochemical and photovoltaic data gradually supported the studies by using I–/I3 – redox shuttle-based electrolytes. Results from impedance, Fourier transform infrared spectroscopy, UV, binding energy, and highest occupied molecular orbital–lowest unoccupied molecular orbital band gap calculations from density functional theory were analyzed to figure out the mechanistic way of our device. The TiO2 working electrode with N719 dye and synthesized CA-2 with iodolyte Z-50 as the electrolyte has the highest power conversion efficiency of 6.33% under an illumination of 100 mW/cm2.

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Section: Resultsmentioning

confidence: 99%

Design and Synthesis of the D−π–A-Structured Coadsorbents with the Phenanthraquinone Core and Its Application in Dye-Sensitized Solar Cells

et al. 2020

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“…The 'computational cost' i.e., number of processors and calculation time generally increases from MD < DFT < TDDFT which is reflected in the type, number, and composition of existing studies. For example, using DFT, dye molecules are often modelled in the gas-phase [39][40][41]; in dye:TiO 2 systems the dyes are modelled attached to a few TiO 2 units [42,43] or as dye:TiO 2 cluster models [44][45][46][47][48][49], with fewer reported studies of crystalline (i.e., periodic) dye:TiO 2 systems [46,50]-a category to which our work is contributing.…”

Section: Introductionmentioning

confidence: 99%

Double Linker Triphenylamine Dyes for Dye-Sensitized Solar Cells

Holliman

Mohsen²,

Connell

et al. 2020

Energies

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Most organic dyes synthesized for dye-sensitized solar cells (DSC) use a single linker group to bind to the metal oxide photo-anode. Here we describe the synthesis and testing of two new triphenylamine dyes containing either two carboxylic acids 5-[2-(4-diphenylamino-phenyl)-vinyl]-isophthalic acid (10) or two cyanoacrylic acids (2Z, 2′Z)-3, 3′-(5-((E)-4-(diphenylamino) styryl)-1, 3-phenylene) bis (2-cyanoacrylic acid) (8) as linker groups. Full characterization data are reported for these dyes and their synthetic intermediates. DSC devices have been prepared from these new dyes either by passive or fast dyeing and the dyes have also been tested in co-sensitized DSC devices leading to a PCE (η = 5.4%) for the double cyanoacrylate linker dye (8) co-sensitized with D149. The dye:TiO2 surface interactions and dye excitations are interpreted using three modelling methods: density functional theory (at 0 K); molecular dynamics (at 298 K); time dependent density functional theory. The modelling results show the preferred orientation of both dyes on an anatase (1 0 1) TiO2 surface to be horizontal, and both the simulated and experimental absorption spectra of the dye molecules indicate a red shifted band for (8) compared to (10). This is in line with broader light harvesting and Jsc for (8) compared to (10).

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“…[33][34][35] The organic additives 43,44 utilized such as 4-tert-butyl pyridine (TBP) and guanidinium thiocyanate (GuSCN) can inuence the downward displacement of TiO 2 to be continued with its negative potential shi. [36][37][38][39][40]47 Moreover, they act as a replacement for excellent metal oxide nano-llers. Organic additives preferably play a well-expressed role in many energy applications such as OLEDs 41 and DSSCs.…”

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confidence: 99%

Poly(ethylene glycol)–poly(propylene glycol)–poly(ethylene glycol) and polyvinylidene fluoride blend doped with oxydianiline-based thiourea derivatives as a novel and modest gel electrolyte system for dye-sensitized solar cell applications

Karthika

Ganesan

2020

RSC Adv.

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A periodic density functional theory investigation of tetrazole derivatives adsorbed on anatase TiO 2 surface applied in dye-sensitized solar cell

Cited by 7 publications

References 38 publications

Design and Synthesis of the D−π–A-Structured Coadsorbents with the Phenanthraquinone Core and Its Application in Dye-Sensitized Solar Cells

Design and Synthesis of the D−π–A-Structured Coadsorbents with the Phenanthraquinone Core and Its Application in Dye-Sensitized Solar Cells

Double Linker Triphenylamine Dyes for Dye-Sensitized Solar Cells

Poly(ethylene glycol)–poly(propylene glycol)–poly(ethylene glycol) and polyvinylidene fluoride blend doped with oxydianiline-based thiourea derivatives as a novel and modest gel electrolyte system for dye-sensitized solar cell applications

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