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\begin{document}

\title{Predicting and improving the photovoltaic performances of phosphonic
acid-based dyes sensitizers on (TiO2)9 by including an
electron-withdrawing moiety}



\author[1]{driss fadili}%
\author[1]{Zakaria Mohyi Eddine   Fahim}%
\author[1]{SI MOHAMED BOUZZINE}%
\author[1]{mohamed hamidi}%
\affil[1]{Moulay Ismail University}%


\vspace{-1em}



  
  \date{May 10, 2024}


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\selectlanguage{english}
\begin{abstract}
In this study, three novel sensitizers with the
donor-acceptor-\selectlanguage{greek}π-\selectlanguage{english}spacer-acceptor D-A'-\selectlanguage{greek}π-\selectlanguage{english}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.%
\end{abstract}%



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