Search

Inspired by the reference R with the IUPAC name ((Z)-2-(aminomethyl)-3-(5-((3-methyl-5-(7-(4-methyl-5-(5,10,15-trimethyl-10,15-dihydro-5H-diindolo[3,2-a:3′,2′-c]carbazol-3-yl)thiophen-2-yl)benzo[c][1,2,5]thiadiazol-4-yl)thiophen-2-yl)ethynyl)furan-2-yl)acrylic acid)), six new organic (D–π–A) dyes for dye-sensitized solar cell (DSSC) applications have been designed. The designed molecules have an electron donor (D), triazatruxene, connected through different π-bridges and an electron acceptor (A), 2-cyanoacrylic acid. The key parameters of the optoelectronic and photoelectric performances were computed by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Compared to the original dye R, the designed compounds have a higher light harvesting ability with an absorption spectrum that appeared around the infrared region. The maximum absorption wavelength shifted to red from 78 nm to 148 nm, and the light-harvesting efficiency (LHE) curve broadened in the visible region and excellent electron injection efficiency was observed. All these contribute to better short-circuit current density (JSC) and power conversion efficiency (PCE). The results obtained through the global evaluation model for the reference dye R were JSC = 19.21 mA cm−2, VOC = 0.838 V, and PCE = 13.92%. These values are closer to the experimental results (JSC = 19.74 mA cm−2, VOC = 0.957 V, and PCE = 13.4%). The Tat-2 dye achieved a PCE of 23.75%. Therefore, it can be considered a candidate dye for high-yield DSSCs. [ABSTRACT FROM AUTHOR]

The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D1-D2-π-linker-π-(A)2 architecture has been investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. These methods were used to investigate the geometrical structures, electronic properties, absorption, photovoltaic properties, and chemical reactivity. Furthermore, the calculated results indicate that different architectures can modify the energy levels of HOMO and LUMO and reduce the energy gap. The absorption undergoes a redshift displacement. This work aims at calculating the structural geometries and the electronic and optical properties of the designed dyes. Furthermore, the dye adsorption characteristics, such as the optoelectronic properties and the adsorption energies in the TiO2 clusters, were calculated with counterpoise correction and discussed. [ABSTRACT FROM AUTHOR]

By changing the π -linker groups and the anchor unit, six new organic dyes based on phenothiazine, phenoxazine, and phenohydrazine have been created in this work. Density functional theory (DFT) was used to examine their structure, electrical, and photovoltaic properties at the B3LYP/6-31G (d,p) level. In addition, the investigated dyes' charge transfer characteristics and electronic absorption spectrum in the CH 2 Cl 2 solvent were determined using the Time-Dependent DFT at the TD - BHandH/6-31G (d,p) level approach. Frontier molecular orbitals (FMOs), optoelectronic characteristics, and geometry parameters are examples of molecular properties. Through our research, we were able to demonstrate that every dye under study possesses noteworthy intramolecular charge transfer (ICT) capabilities, high light capture efficiency (LHE), and λ max in the range of 285–515 nm, with a range-wide band gap of 1.77–2.31 eV. The developed dyes with triazine, PhON, PhSN, and PhNN, have better geometric and optoelectronic properties than phenyl and -linker dyes. According to the theoretical calculations, these compounds could be exploited as potential sensitizers for DSSC applications. [Display omitted] • Dyes incorporating triazine exhibit nearly planar structures compared with those with phenyl rings. • Notably, the phenylhydrazine-based dye (PhNN) dye exhibits red-shifted absorptions compared to the other dyes. • Examination of the dyes@(TiO 2) reveals favorable adsorption onto the TiO 2 surface (negative adsorption energy). • The energies of FMO for the dyes@TiO 2 exhibit a noticeable shift in stabilization compared to the free dyes. • The analysis indicates that dyes containing triazine (PhON, PhSN, and PhNN) exhibit the highest levels of photovoltaic efficiency. [ABSTRACT FROM AUTHOR]

[Display omitted] • Five-membered rings in the π-bridge, such as 5,5-Dimethylcyclopentadiene (TAT-C), furan (TAT-O), and 1,1-dimethyl-1H-silole (TAT-Si), were investigated by DFT and TD-DFT. • Geometry, electrical structure, intramolecular charge transfer, reorganization energy, light-harvesting efficiency, and other microscopic factors were examined. • The power conversion efficiency estimated for the TAT-C dye is 27.23%, followed by the dye TAT-O (25.80%), and finally, the TAT-Si (24.12%). In this work, three organic triazatruxene-based dyes, containing cyanoacrylic acid as acceptor and different five-membered rings in the π-bridge, such as 5,5-Dimethylcyclopentadiene for TAT-C, furan for TAT-O and 1,1-dimethyl-1H-silole for TAT-Si, were theoretically investigated by density functional theory (DFT) and time-dependent (TD-DFT) for application in dye-sensitized solar cells (DSSCs). Geometry, electrical structure, intramolecular charge transfer (ICT), reorganization energy, light-harvesting efficiency (LHE), and other microscopic factors were examined to determine how the π-bridges affected short-circuit current (J SC ) and open circuit voltage (V OC ). Our theoretical findings show that dye TAT-C exhibits remarkably better light-harvesting ability in the near-infrared region, with a broader LHE curve and a greater J SC . In parallel, all three dyes have a fast interfacial electron transfer (IET) rate. Furthermore, based on the overall evaluation model, we estimate the power conversion efficiency (PCE) for the TAT-C dye is 27.23 % (J SC = 37.30 m A. c m - 2 , V OC =0.838 V), followed by the dye TAT-O (PCE = 25.80 %, J SC =34.19 m A. c m - 2 , V OC = 0.868 V), and finally, the TAT-Si (PCE = 24.12 %, J SC =30.80 m A. c m - 2 , V OC = 0.898 V). Consequently, the principal objective of this investigation is to contribute a theoretical framework for creating and making novel organic dyes for promising DSSC applications. [ABSTRACT FROM AUTHOR]