Quantum chemical investigation of structural and electronic properties of trans- and cis-structures of some azo dyes for dye-sensitized solar cells

Novir, Samaneh Bagheri; Hashemianzadeh, Seyed Majid

doi:10.1016/j.comptc.2017.01.009

Cited by 18 publications

(14 citation statements)

References 70 publications

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“…For optimal electron injection, the LUMO energy level of the selected dye molecule must be higher than that the energy level of the conduction band (CB) of TiO 2 (around -4.00 eV). On the other hand, the HOMO energy level must be lower than the energy value of I − /I − 3 redox potential (around -4.80 eV) in order for rapid reduction of the oxidized dye molecule to occur [4]. Figure 8 depicts the excitation energies of the selected azo dye molecules, calculated by B3LYP method in a vacuum.…”

Section: Dft Simulation Analysismentioning

confidence: 99%

“…The application of dye-sensitized solar cells (DSSCs), which contain a thin photoactive organic dye film deposited on a nanoporous titanium dioxide (TiO 2 ) layer, emerged as a brand new solid energy conversion, low-cost fabrication, and low-environmental pollution potential solar technology almost three decades ago [1][2][3][4]. The architecture of these cells represents a multicomponent system in which all factors of the device work synergistically to transform sunlight into electricity.…”

Section: Introductionmentioning

confidence: 99%

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On the azo dyes derived from benzoic and cinnamic acids used as photosensitizersin dye-sensitized solar cells

Matović¹,

Tasić²,

Trišović³

et al. 2019

Turk J Chem

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In order to get a better insight into the relationship between molecular structure and photovoltaic performance, six monoazo dye molecules containing benzoic and cinnamic acid moieties were synthesized and their photovoltaic properties were studied. Three of them have not been previously used in solar cells. Spectroscopic measurements of the investigated compounds coupled with theoretical calculations were performed. Short-circuit current density, open-circuit voltage, and fill-factor were determined. It was found that a larger amount of short-circuit current density will be generated if the HOMO-LUMO energy gap is lower, determined by the stability of the molecule and the electronic effect of the donor moiety. Among both series of synthesized dye molecules, the highest obtained values of short-circuit current density were achieved with (2-hydroxynaphthalene-1-ylazo)benzoic acid and (2-hydroxynaphthalene-1-ylazo)cinnamic acid, and thus they were regarded as promising candidates for application in dye-sensitized solar cells.

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Section: Dft Simulation Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

On the azo dyes derived from benzoic and cinnamic acids used as photosensitizersin dye-sensitized solar cells

Matović¹,

Tasić²,

Trišović³

et al. 2019

Turk J Chem

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“…Konstanta kopling merupakan faktor yang mempengaruhi nilai injeksi elektron dalam DSSC, nilai VRP juga merupakan salah satu faktor yang mempengaruhi efisiensi DSSC [15]. Semakin besar nilai VRP suatu dye, menunjukkan nilai injeksi elektron yang semakin besar [12] Berdasarkan tabel 2 diketahui nilai LHE dari pelargonidin tanpa modifikasi adalah sebesar 0,82 nilai ini lebih tinggi dibandingkan dengan modifikasi yang dilakukan dengan penambahan akseptor elektron.…”

Section: -5-konstanta Kopling (Vrp)unclassified

Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)

Muslim

Sudarlin

2019

J. Kim. Sains Apl.

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The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out. Theoretical study was carried out with the purpose to determine the effect modification of the addition of cyanoacrylic benzothiadiazole, cyanoacrylate, cyanovinyl, and cyanocynamic as electron acceptors to the characteristics of pelargonidin as dye DSSC. The effect of modification is based on the parameters of bond length, spectra, molecular electron density, light harvesting efficiency (LHE), (VRP), and HOMO-LUMO energy. The molecular structure created using the Avogadro program, then optimized by DFT/TDDFT method using a base set 6.311G *. Based on the results of research on pelargonidin-benzothiadiazole cyanoacrylate is a better modification when compared with pelargonidin without modification or pelargonidin modified with other cyano acids. This modification is better modification based on parameters molecular electron density, HOMO-LUMO energy, (VRP), bond lengths, and spectra. Pelargonidin-benzothiadiazole cyanoacrylic electron density in LUMO conditions centred in benzothiadiazole cyanoacrylic, HOMO and LUMO energy of dye is -4.97856 eV & -2,56731 eV, VRP value 0.439, bond lengths 1.936 A, and spectra at wavelength 393-14 nm & 377-09 nm. Based on the light harvesting efficiency (LHE), pelargonidin without modification is the best modification with an LHE value 0.820.Kajian teoritis penggunaan turunan asam siano sebagai gugus akseptor elektron pada pelargonidin sebagai senyawa pewarna sel surya tersensitasi (DSSC) telah berhasil dilakukan. Kajian teoritis dilakukan dengan tujuan untuk mengetahui pengaruh modifikasi penambahan gugus asam benzatiadizol sianoakrilik, sianoakrilik, sianovinil, dan sianosinamik sebagai akseptor elektron terhadap karakteristik pelargonidin sebagai dye pada DSSC. Pengaruh modisfikasi didasarkan pada parameter panjang ikatan, spektra, kerapatan elektron molekul, efisiensi penyerapan cahaya (LHE), konstanta kopling (VRP), dan energi HOMO-LUMO. Struktur molekul dibuat dengan menggunakan program Avogadro, kemudian dioptimasi dengan metode DFT/TDDFT menggunakan basis set 6.311G*. Berdasarkan hasil penilitian pelargonidin-benzatiadizol sianoakrilik merupakan modifikasi yang lebih baik apabila dibandingkan dengan pelargonidin tanpa modifikasi maupun pelargonidin yang dimodifikasi dengan asam siano lain. Hal tersebut didasarkan pada parameter posisi kerapatan elektron molekul, energi HOMO-LUMO, konstanta kopling (VRP),

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“…However, they did not investigate their structural and electronic properties in detail. Novir and Hashemianzadeh investigated the geometrical and electronic properties of seven aminoazobenzene dyes with different donating groups and different positions of carboxylic acid, and determined the parameters affecting the efficiency of DSSC [20]. Regrettably, the replacement of the donating groups did not provide any significant change in the optical properties of the azo dyes.…”

Section: Introductionmentioning

confidence: 99%

Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells

et al. 2019

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A series of donor–π-conjugated spacer–acceptor (D–π–A) organic dyes featuring an azobenzene spacer were designed as chromic dyes and investigated computationally. The electron-donating strength was modified by introducing electron-donating units to the donor side. In particular, the trans–cis isomerization of the azobenzene-based dyes and its effect on the optical and electronic properties were further scrutinized. In both trans and cis conformers, a gradual increase in electron-donating strength promoted the natural charge separation between donor and acceptor moieties, thereby allowing the absorption of a longer wavelength of visible light. Importantly, the conformational change of the azobenzene bridge resulted in different absorption spectra and light-harvesting properties. The azobenzene-based dyes will open up a new research path for chromic dye-sensitized solar cells.

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Quantum chemical investigation of structural and electronic properties of trans- and cis-structures of some azo dyes for dye-sensitized solar cells

Cited by 18 publications

References 70 publications

On the azo dyes derived from benzoic and cinnamic acids used as photosensitizersin dye-sensitized solar cells

On the azo dyes derived from benzoic and cinnamic acids used as photosensitizersin dye-sensitized solar cells

Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)

Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells

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