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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]

[Display omitted] In this study, six novel organic dyes derived from coumarin have been formulated by limiting the rotation of bithiophene through the introduction of substituents, namely NCH 3 , Si(CH 3) 2 , C(CH 3) 2 , C=C(CH 3) 2 , and C=O. Their structural, electronic, photovoltaic, and spectral properties were investigated using density functional theory at the B3LYP/6-31G(d,p) level. Furthermore, the time-dependent DFT (TD-DFT) at TD-BHandH/6-31G(d,p) level method was chosen to calculate the electronic absorption spectra and charge transfer characteristics of the investigated dyes in the chloroform solvent, as well as molecular properties such as geometries parameters, optoelectronic properties, and frontier molecular orbitals. With our studies, we reveal that all the studied dyes show significance in the range of 340.97–610.89 nm, with a band gap in the range of 1.90–2.26 eV, as well as high light capture efficiency (LHE) and significant intramolecular charge transfer (ICT) properties. In addition, we were interested in the energetic, electronic, and absorption studies of dyes linked to the TiO 2 semiconductor (Dye@TiO 2). All designed dyes exhibit better geometric and optoelectronic properties except for D3, which has the lowest gap energy and extends towards the red. The results reveal that these compounds would be used as potential sensitizers for DSSC applications. [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]

Correction for 'High photovoltaic performance (23.75) of triazatruxene-based dye-sensitized solar cells containing different π bridges: computational investigation' by Alioui Abdelaaziz et al., New J. Chem., 2023, 47, 8723–8736, https://doi.org/10.1039/D3NJ00371J. [ABSTRACT FROM AUTHOR]

[Display omitted] • Newly designed triazatruxene dye-sensitized solar cells are presented. • Different benzodiazine π-linkers as auxiliary acceptors were efficiently studied. • The studied dyes revealed significant light capture in the visible region. • The overall data suggest that these dyes are suitable photosensitizers for DSSCs. In this work, six new organic (D–π–A) dyes based on triazatruxene have been designed by modifying the π- linkers groups and the anchor unit of the reference dye R. Their structural, electronic, frontier molecular orbital, chemical reactivity, and photovoltaic have been studied using DFT (density functional theory) at B3LYP/6-31G (d,p). Furthermore, the TD-DFT (time-dependent DFT) at TD-BHandH/6-31G (d,p) level method was chosen to calculate the optical characteristics of the investigated dyes in the solvent CH 2 Cl 2. Molecular properties such as geometric parameters, optoelectronic properties, frontier molecular orbitals, natural bonding orbitals, the partial density of states analysis, electrostatic surface potential, absorption spectra, and electron accepting and donating parameters were assessed to predict proper candidates for the DSSC device. The studied dyes not only show significant λ m a x in the range of 500–650 nm, with a band gap in the range of 1.64–1.98 eV, lower λ t o t , but also high light capture efficiency and significant intramolecular charge transfer properties compared to the reference dye (R). Notably, dyes with C(CH 3) 2 and Si(CH 3) 2 exhibit the best performance among the designed dyes. [ABSTRACT FROM AUTHOR]