New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight

Britel, Omar; Fitri, Asmae; Benjelloun, Adil Touimi; Benzakour, M.; Mcharfi, Mohammed

doi:10.1007/s11224-023-02122-2

Cited by 8 publications

(3 citation statements)

References 64 publications

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“…To represent solvent effects, the polarisable continuum model of the integral equation formalism (IEF-PCM) with dichloromethane as solvent was utilized. In previous studies (Britel et al, 2023a(Britel et al, , 2023b, the B3LYP functional with the 6-311+G(d,p) basis set and the BHandHLYP (Wazzan & Irfan, 2020) functional techniques were also shown to be appropriate for predicting absorption spectra with high accuracy when compared to experiments.…”

Section: Methodsmentioning

confidence: 99%

“…Therefore, the HOMO, LUMO, and band gap energies of the optimised molecules are given in Table 2. conduction band, but lower HOMO energy levels than the redox pair (I − /I3 − ); this indicates that the injection of electrons into the TiO2 conduction band and the regeneration of the dyestuff can be successfully realized (Britel et al, 2023b;Raftani et al, 2023). This result means that the HOMO and LUMO energy values do not fulfill the requirements of DSSC functionality.…”

Section: Electronic Structuresmentioning

confidence: 99%

“…(Figure 3). (Ho et al, 2021) Britel et al (Britel et al, 2023b) created new dyes in order to identify acceptable dyes with enhanced PCE for usage as sensitizers in DSSCs with improved photovoltaic efficiency (M1-M7); 8a is designated as M1. They used density function theory (DFT) and timedependent DFT (TD-DFT) methodologies to theoretically study how to increase the performance of the DSSC.…”

Section: Introductionmentioning

confidence: 99%

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Quantum Chemical Studies of Sensitizers Designed for Dye-Sensitive Solar Cells

TURHAN,

ÖZTÜRK,

KARAKOYUN

2023

Caucasian Journal of Science

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In this study, two different organic dyes with a D-π1-R-π2-A structure were designed from the reference dye E0 with a D-π1-π2-A structure (E3-E4). By adding 2,3-dicyanopyrirazinophenanthrene between the π-bridges on the reference dye E0 and changing the π-bridge, dyes designed to examine the photovoltaic features for use in dye-sensitized solar cell (DSSC) devices were obtained. Various properties of the designed dyes, such as their geometrical structures, absorption spectra, nonlinear optical properties (NLOs), energy levels, boundary molecular orbitals, and some photovoltaic and chemical reactivity parameters, were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods to improve the performance of Dye-Sensitized Solar Cells (DSSCs). The calculated theoretical results concluded that E4 of the designed dyes can have a high short-circuit current and better power conversion energy (PCE) compared with E0. These results indicate that adding different auxiliary ligands and modifying the π-bridges can effectively improve the photovoltaic performance of the system.

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Section: Methodsmentioning

confidence: 99%

Section: Electronic Structuresmentioning

confidence: 99%