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N719 Derivatives for Application in a Dye-Sensitized Solar Cell (DSSC): A Theoretical Study
journal contribution
posted on 2019-12-13, 15:43 authored by Karina Portillo-Cortez, Ana Martínez, Ateet Dutt, Guillermo SantanaThe primary goal of this investigation is to analyze
the influence
of the chemical modifications on the electronic structures of N719
derivatives for their use in dye-sensitized solar cells (DSSCs), by
employing density functional theory. UV–vis spectra indicate
that the electronic configurations are essential to study the absorption
of solar irradiation and analyze the charge-transport mechanism between
the electron-transport layer (ETL), the electrolyte, and the dye.
Open- and closed-shell electronic configurations are related to the
absorption and the excitation energies of the dye. According to the
results reported here, it is possible to say that the best candidates
are N719, N719-2, N719-7, and N719-8 (neutral and dianionic). They
may be used as useful dye sensitizers due to their band gap and band
alignment with the ETL, which contributes to having an effective charge
transport during the functioning of the solar device. Another parameter
that is reported in this investigation is the light-harvesting efficiency
for all studied systems. This could help to improve the performance
of the device, since there is an increment in the generation of charge
carriers. These results could be useful as a guide for experimental
investigations on chemical modifications of these sensitizers.