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Role of chlorine, bromine, iodine, and dehalogenation in the fluorinated small molecule Y6 for highly efficient organic solar cells.
  • Alessandro Romo-Gutierrez,
  • Zuriel Cisneros-Garcia,
  • Jaime Rodriguez-Zavala
Alessandro Romo-Gutierrez
Universidad de Guadalajara Centro Universitario de Los Lagos
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Zuriel Cisneros-Garcia
Universidad de Guadalajara Centro Universitario de Los Lagos
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Jaime Rodriguez-Zavala
Universidad de Guadalajara Centro Universitario de Los Lagos
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In a recent experimental investigation, the chlorination of the highly efficient Y6 fluorinated molecule improved up to 16.5 \% 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.

Peer review status:IN REVISION

02 Nov 2021Submitted to International Journal of Quantum Chemistry
03 Nov 2021Assigned to Editor
03 Nov 2021Submission Checks Completed
09 Nov 2021Reviewer(s) Assigned
09 Nov 2021Review(s) Completed, Editorial Evaluation Pending
09 Nov 2021Editorial Decision: Revise Minor