Isomeric tetrazole-based organic dyes for dye-sensitized solar cells: Structure-property relationships

Silva, Luciano da; Sánchez, Mario; Ibarra-Rodríguez, Marisol; Freeman, Harold S.

doi:10.1016/j.molstruc.2021.131749

Cited by 11 publications

(5 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Furthermore, the binding type may be determined by using the Deacon and Phillips assumptions of vibrational frequency study. 27 Anchoring groups participate in dye adsorption by either bidentate chelation or abridging of the top titanium ions, as shown by the frequency shifts in the NH and CO bands seen for HB-3 and HB-7 , both of which contain thiobarbituric acid. The HB-4 and HB-8 sensitizers followed the same pattern.…”

Section: Resultsmentioning

confidence: 99%

Synthesis of efficient bi-anchoring bifuran/biphenyl derivatives for dye-sensitized solar cell applications

et al. 2023

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 99%

Synthesis of efficient bi-anchoring bifuran/biphenyl derivatives for dye-sensitized solar cell applications

et al. 2023

View full text Add to dashboard Cite

show abstract

“…However, a recent trend indicates growing interest in metal-free organic dyes as light sensitizers. This shift is attributed to their economic viability, environmental friendliness, and notably higher molecular extinction coefficients compared to their metal–organic counterparts . Furthermore, the incremental adjustment of optical and electrochemical properties through structural modifications in organic dyes has spurred a deeper exploration by scientists.…”

Section: Introductionmentioning

confidence: 99%

“…Among renewable forms, solar energy holds the potential to meet future energy demands, and research is thus concentrated on developing the necessary technology to efficiently harness solar power. Challenging existing technologies, dye-sensitized solar cells (DSSCs) have emerged as appealing photovoltaic (PV) devices due to their low production cost, high efficiency in converting solar energy into electrical energy, and the ease of their fabrication. , Sensitization of metallic oxide using organic or metal-based dye is the fundamental principle of dye sensitized solar cells. A dye, therefore, is one of the main components that directly influences the power conversion efficiency (PCE) and long-term stability of these cells.…”

Section: Introductionmentioning

confidence: 99%

Unexpected Impact of N-Alkyl Chain Length in Bis-2-cyanoacrylic Acid Substituted Phenothiazines on the Photovoltaic Response of DSSCs

Gnida,

Zimosz,

Glinka

et al. 2024

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

The impact of the alkyl chain on the nitrogen atom�N-ethyl, N-butyl, N-octyl, and N-dodecyl�in phenothiazines with bis-2-cyanoacrylic acid units on the optical and electrochemical behavior and finally photovoltaic response of DSSCs sensitized with such dyes was investigated. Such compounds as alternatives to ruthenium-based dyes were evaluated. The optical properties of the phenothiazine derivatives were studied by UV−vis and photoluminescence measurements in various solutions. Additionally, electronic absorption spectra of dyes anchored to TiO 2 were registered. Electrochemical properties were studied by using cyclic and differential pulse voltammetry. Experimental data and the adsorption energies of dyes@TiO 2 were supported by DFT and TD-DFT calculations. DSSCs consisting of a TiO 2 anode sensitized with prepared dyes, I − /I 3 − electrolyte, and Pt/FTO counter electrode were fabricated. The idea of dye cocktail utilization was also developed. The prepared solar cells were characterized via current−voltage, transient absorption, and electrochemical impedance spectroscopy measurements. Transient absorption spectroscopy revealed a positive effect of the alkyl chain length and cocktail dye configuration on the efficiency of the fast electron transfer processes.

show abstract

“…Due to their exciting properties, tetrazoles have been used in various applications such as explosive and propellant materials, medicinal chemistry, solar cells, , agriculture, , and anti-corrosion compounds. − …”

Section: Introductionmentioning

confidence: 99%

“…17−19 Moreover, tetrazole derivatives are aromatic, and the structural parameters are considerably affected by the quiddity of the substituent in the ring. 20−22 Due to their exciting properties, tetrazoles have been used in various applications such as explosive and propellant materials, 23 medicinal chemistry, 24 solar cells, 25,26 agriculture, 27,28 and anti-corrosion compounds. 29−35 Recently, computational chemistry, as a fast, inexpensive, and reliable tool, has garnered interest in the investigation and evaluation of corrosion inhibitors' performance in different media and metal surfaces.…”

Section: Introductionmentioning

confidence: 99%

DFT Study on Corrosion Inhibition by Tetrazole Derivatives: Investigation of the Substitution Effect

Khabazi

Chermahini

2023

ACS Omega

View full text Add to dashboard Cite

Corrosion is one of the problems that most industries face. Our aim in the current study is to perform density functional theory calculations and Monte Carlo simulation to theoretically investigate the corrosion inhibition of the copper (1 1 1) surface by tetrazole molecules and a group of their derivatives. These compounds have electron-donating groups (CH3, CH3O, and OH) and electron-withdrawing groups (F, CN, and NO2). Two different isomeric forms of tetrazole molecules and their derivatives, including 1H and 2H tautomers, were studied in two configurations, parallel and perpendicular to the Cu (1 1 1) surface. With the help of DMol3 calculations, the most important parameters related to the molecular ability of tetrazole derivatives as corrosion inhibitors include the adsorption energy (ΔE), E HOMO, E LUMO, E gap, and issues related to chemical reactions, including total hardness (η), electronegativity (χ), and electron fraction transitions from the anti-corrosion molecule to the copper atom (ΔN), were calculated and compared in the tetrazole molecules and their derivatives. Also, with the help of adsorption locator calculations, the inhibitory effects of these compounds were theoretically investigated in an acidic environment. Through these calculations, it was determined that tetrazole molecules with electron-donating groups adsorbed perpendicularly to the copper (1 1 1) surface, by forming a stronger bond, are considered suitable corrosion inhibitors. Also, among the examined molecules, the 2H-tetrazole isomer form plays a more influential role than the 1H-tetrazole form.

show abstract

Isomeric tetrazole-based organic dyes for dye-sensitized solar cells: Structure-property relationships

Cited by 11 publications

References 44 publications

Synthesis of efficient bi-anchoring bifuran/biphenyl derivatives for dye-sensitized solar cell applications

Synthesis of efficient bi-anchoring bifuran/biphenyl derivatives for dye-sensitized solar cell applications

Unexpected Impact of N-Alkyl Chain Length in Bis-2-cyanoacrylic Acid Substituted Phenothiazines on the Photovoltaic Response of DSSCs

DFT Study on Corrosion Inhibition by Tetrazole Derivatives: Investigation of the Substitution Effect

Contact Info

Product

Resources

About