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Predicting and improving the photovoltaic performances of phosphonic acid-based dyes sensitizers on (TiO2)9 by including an electron-withdrawing moiety
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  • driss fadili,
  • Zakaria Mohyi Eddine Fahim,
  • SI MOHAMED BOUZZINE,
  • mohamed hamidi
driss fadili
Moulay Ismail University
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Zakaria Mohyi Eddine Fahim
Moulay Ismail University
Author Profile
SI MOHAMED BOUZZINE
Moulay Ismail University
Author Profile
mohamed hamidi
Moulay Ismail University
Author Profile

Abstract

In this study, three novel sensitizers with the donor-acceptor-π-spacer-acceptor D-A’-π-A) structure were designed based on the benzothiadiazole (BTD) surrounded by two thiophenes in each side (T4) mono-functionalized by an acid phosphonic (A) T4BTD-A dye by insertion of vinyl and cyanide CN electron-withdrawing moiety in a different position. Their geometrical, electronic and photovoltaic parameters were predicted using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, via the functional BHandH in combination with the Poples basis set 6-311G(d) for small atoms and pseudo-potential basis set LANL2DZ for Titanium atom at the chloroform solvent medium via the implicit CPCM model. Results showed that the inclusion of the C=C and the CN moieties exhibits a decrease in the HOMO–LUMO gap, and a redshift in the absorption spectra. The photoelectric conversion efficiency (PCE) for the T4BTD-A dye was estimated to be about 6.57 % under the standard AM 1.5G solar radiation, which is in excellent agreement with its measured value of 6.40 %, suggesting that our calculations scheme is consistent. Moreover, the predicted PCE value after elongation of T4BTD-A by C=C and CN has increased to 7.11 % and (7.82 %, 8.09 %) respectively. Our results revealed that the addition of CN electron-withdrawing moiety enhances the PCE of the studied dyes, while the position of CN moiety has a slight effect on the PCE of the studied dyes. Additionally, our calculation suggests that the CCCN1 and CCCN2 are good candidates as efficient sensitizers for dye-sensitized solar cell DSSCs applications.

Peer review status:ACCEPTED

10 May 2020Submitted to International Journal of Quantum Chemistry
11 May 2020Submission Checks Completed
11 May 2020Assigned to Editor
22 May 2020Reviewer(s) Assigned
03 Jul 2020Review(s) Completed, Editorial Evaluation Pending
03 Jul 2020Editorial Decision: Revise Minor
10 Jul 20201st Revision Received
10 Jul 2020Assigned to Editor
10 Jul 2020Submission Checks Completed
17 Jul 2020Reviewer(s) Assigned
17 Jul 2020Review(s) Completed, Editorial Evaluation Pending
17 Jul 2020Editorial Decision: Revise Minor
22 Jul 20202nd Revision Received
22 Jul 2020Submission Checks Completed
22 Jul 2020Assigned to Editor
22 Jul 2020Reviewer(s) Assigned
22 Jul 2020Review(s) Completed, Editorial Evaluation Pending
22 Jul 2020Editorial Decision: Accept