| Issue |
E3S Web of Conf.
Volume 469, 2023
The International Conference on Energy and Green Computing (ICEGC’2023)
|
|
|---|---|---|
| Article Number | 00040 | |
| Number of page(s) | 5 | |
| DOI | https://doi.org/10.1051/e3sconf/202346900040 | |
| Published online | 20 December 2023 | |
Computational study of new pyranylidene-based D-π-A-A dyes: Effect of the change of the auxiliary acceptor
1 LIMAS, FSDM, Sidi Mohamed Ben Abdallah University, Fez, Morocco
2 MCNSL, Faculty of Science, Moulay Ismail University, Meknes, Morocco
* Corresponding author: yassirbouzineb@gmail.com
In this study, four D-π-A-A molecules, based on pyranylidene as the donor, were developed by modification of the auxiliary acceptor. These molecules were theoretically studied using DFT and TD-DFT methods. The optoelectronic and photovoltaic properties were calculated as HOMO, LUMO, Egap, VOC (the open-circuit photovoltage), λmax (the maximum absorption wavelength), Eex (the vertical excitation energies), f (the oscillator strengths) in order to study the effect of auxiliary acceptor change on the enhancement of light absorption capabilities and increase of intramolecular charge transfer ICT. The findings indicate that the D4 dye performs better than the rest of the dyes as it is characterized by a low energy gap (Egap=1.549 eV) and a maximum wavelength (λmax=758 nm). Therefore, the D4 dye is a good candidate for use as a DSSC sensitizer.
Key words: Pyranylidene / DSSC / TD-DFT / optoelectronic properties
© The Authors, published by EDP Sciences, 2023
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