Dye-Sensitized Solar Cells (DSSC): A DFT and TD-DFT Theoretical Investigation of the Effect of Inserting Auxiliary Acceptors on Triphenylamine based Dye Performances
Hamoud TOUBBALI, Abdelhamid KHADIRI, Hassan ZARROK, Mounir EL HEZZAT, Abdelkader ZARROUK
Abstract. Triphenylamine (TPA) molecules have shown a highly donors efficacity in DSSC field. This work takes into consideration, based on a triphenylamine based dye C213, three novel organic sensitizers were designed to investigate the effect of introducing an auxiliary acceptor on their properties. With a D-A2-π-A1 architecture of the investigated dyes, we have optimized their geometry, studied their frontier molecular orbitals and calculated their gap energies by using density functional theory (DFT). TD-DFT calculations were then used to determine the maximum absorption wavelength (λmax). The results show that insertion of π-conjugated linkers on the structure of the reference dye C213 has enhanced the maximum wavelength absorption (λmax) and decreases the gap energy, which is favorable for DSSC. Indeed, among the three designed compounds, C213-THp have shown the best wavelength value with λmax= 759 nm and a narrow gap energy with Egap=1,94 eV.
Keywords
Solar Cells, DSSC, Triphenylamine Based Dye, DFT, TD-DFT
Published online 4/25/2026, 8 pages
Copyright © 2026 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Hamoud TOUBBALI, Abdelhamid KHADIRI, Hassan ZARROK, Mounir EL HEZZAT, Abdelkader ZARROUK, Dye-Sensitized Solar Cells (DSSC): A DFT and TD-DFT Theoretical Investigation of the Effect of Inserting Auxiliary Acceptors on Triphenylamine based Dye Performances, Materials Research Proceedings, Vol. 64, pp 714-721, 2026
DOI: https://doi.org/10.21741/9781644904091-89
The article was published as article 89 of the book Energy Futures
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
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