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\begin{document}

\title{Role of chlorine, bromine, iodine, and dehalogenation in the fluorinated
small molecule Y6 for highly efficient organic solar cells.}



\author[1]{Alessandro Romo-Gutierrez}%
\author[1]{Zuriel Cisneros-Garcia}%
\author[1]{Jaime Rodriguez-Zavala}%
\affil[1]{Universidad de Guadalajara Centro Universitario de Los Lagos}%


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  \date{May 22, 2024}


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\begin{abstract}
In a recent experimental investigation, the chlorination of the highly
efficient Y6 fluorinated molecule improved up to 16.5 \textbackslash{}\%
the power conversion efficiency of an organic solar cell. To understand
the better performance of BTP-4Cl:PBDB-TF acceptor-donor combination in
comparison with BTP-4F:PBDB -TF in the newly reported organic solar
cell, DFT calculations were performed in order to obtain a diversity of
parameters related to molecular proper ties, such as electroacceptance,
electron energy levels, absorption spectrum, charge mobility, and
kinetics in exciton dissociation/recombination processes. Interestingly,
chlorination improves charge mobility and the capacity to accept
electrons. The binding energy is lower for the chlorinated than the
fluorinated molecule, revealing an easier exciton cleavage in the
former. Absorption spectra are in line with experimental ones,
suggesting an ex cellent donor-acceptor complementarity. Additionally,
novel molecules were proposed taking into account synthesized compounds,
and the same parameters were analyzed. Results showed exciting behavior
for the theoretically suggested compounds. Many properties were improved
with the proposed molecules, which can also be exploited in solar
photocells. Although it is a challenge to simulate/model a complete
photoactive layer of an organic solar cell, it is proved through
electronic structure calculations that the properties of the materials
involved in the photovoltaic device can be obtained. In this way, give
some light on the power conversion efficiency comparison and propose new
compounds.%
\end{abstract}%



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