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\begin{document}

\title{Triple Bond Effect on Spacer and Acceptor of Phenothiazine Organic Dye
Sensitizer for DSSCs: Quantum Chemical Investigation}



\author[1]{Govindarasu R}%
\author[1]{Subramanian M.K.}%
\author[2]{Arunkumnar A}%
\author[2]{Shanavas S}%
\author[2]{ANBARASAN PONNUSAMY MUNUSAMY}%
\author[3]{Tansir Ahamad}%
\author[3]{Saad M Alshehri}%
\affil[1]{Thiruvalluvar Government Arts College}%
\affil[2]{Periyar University}%
\affil[3]{King Saud University}%


\vspace{-1em}



  
  \date{May 04, 2024}


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\begin{abstract}
In this work, a series of phenothiazine based organic dye sensitizers
for dye-sensitized solar cells (DSSCs) have been designed and screened.
The electron-donor as a phenothiazine, cyanoacrylic acid as an electron
acceptor based on donor-acceptor (D-A) as reference dye SB. So as to
enhance the triple bond effect on spacer and acceptor moieties has been
investigated based on SB dye. The substituent effect of the spacer and
electron acceptor on the absorption spectra and photovoltaic (PV)
properties have been investigated by the combination of density
functional theory (DFT) and time-dependent DFT (TD-DFT) method
approaches. Different exchange-correlation functionals have been
initially evaluated in order to establish an accurate methodology for
calculating the excited state energy of the SB dye. Consequently,
TD-CAM-B3LYP method and 6-311++G(d,p) basis set have used been the
comparison of experimental value. From the calculated results, concluded
that the phenothiazine-4-((7-ethynylbenzo{[}c{]}{[}1, 2,
5{]}thiadiazol-4-yl)ethynyl)benzoic acid (PT-EBTEBA) dye was strongly
grouped for more red-shift and electrons injected into semiconductors
effectively. It is expected to provide some theoretical guidance on
designing photosensitive with new metal-free organic dyes for
application in DSSCs yielding highly efficient performance.%
\end{abstract}%



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