Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized so
- PDF / 1,417,183 Bytes
- 12 Pages / 595.276 x 790.866 pts Page_size
- 16 Downloads / 126 Views
ORIGINAL PAPER
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells Yassir Bouzineb 1 & Ahmed Slimi 1 & Marzouk Raftani 2 & Asmae Fitri 1 & Adil Touimi Benjelloun 1 & Mohammed Benzakour 1 & Mohammed Mcharfi 1 & Mohammed Bouachrine 2,3 Received: 3 June 2020 / Accepted: 16 November 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In this work, we theoretically studied ten organic dyes using the DFT and TD-DFT methods, where triphenylamine was used as the donor for the D1-D5 dyes, while the 2, 6-diphenyl-4H-pyranylidene donor was used for the D6-D10 dyes. Substituents (alkyl and methoxy) were also introduced into these donor groups. These dyes also include 1, 3, 4-oxadiazole and phenyl as a bridge π and cyanoacrylic acid as acceptor. The electronic and optical properties of all dyes have been calculated as EHOMO, ELUMO, EGAP, Voc (the open-circuit photovoltage), λmax, Eex, LHE (the light-harvesting efficiency) and ΔGinj (the free injection energy) in order to compare their performance as DSSC sensitizers. The donor effect of all dyes was discussed on the one hand and on the other hand the effects of the introduction of substituents (alkyl and methoxy) to the donor before and after binding to TiO2 cluster. The results show that the performance of the dyes using 2, 6-diphenyl-4H-pyranylidene as donor has improved compared with the rest of the dyes, which may improve the power conversion efficiency. Therefore, these dyes D6-D10 are good candidates for use as DSSC sensitizers. Keywords DSSC . Solar cells . 2, 6-diphenyl-4H-pyranylidene . 1, 3, 4-oxadiazole – DFT
Introduction Given the increase in human energy needs, in addition to the depletion of fossil energy resources and their negative effects on health and the environment, the need to search for clean and sustainable alternatives arises, where solar cells, especially organic ones (OSCs) [1], are among the most important alternatives that have occupied researchers in recent years. In particular, we mention dye-sensitized solar cells (DSSC)
* Yassir Bouzineb [email protected] * Adil Touimi Benjelloun [email protected] 1
LIMAS, Faculty of Sciences Dhar el Mahraz, Sidi Mohamed Ben Abdallah University, Fez, Morocco
2
Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University, Meknes, Morocco
3
EST Khenifra, Sultan Moulay Slimane University, Benimellal, Morocco
which, compared with inorganic solar cells, are transparent and flexible and have high performance in addition to low cost [2–4]. In the same context, and because of its role in improving the quality of light collection and increasing efficiency, the photosensitive dye is the most important component of the DSSC [5]. During the last decade, mineral-free organic dyes have been developed which can be considered as a good alternative to the ruthenium complexes used in DSSC [6] due to the scarcity of ruthenium and its high toxicity, but in general mineral compl
Data Loading...
