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Theoretical modifications of the molecular structure of Aurantinidin and Betanidin dyes to improve their efficiency as dye-sensitized solar cells

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Abstract

Two modifications of the molecular structures of Aurantinidin and Betanidin dyes were modeled, and the optical and electrical properties were calculated by using density functional theory (DFT) and time-dependent DFT (TD–DFT). The modification of the structures was done by connecting the units through vinyl groups and using regular electron acceptor and electron donor moieties to the original structures. It has been demonstrated that the modifications improved the electron injection properties of the molecules with higher light-harvesting efficiencies, an increase in the driving force of electron injection (\(\Delta G_{\text{inject}}\)), better regeneration energies (\(\Delta G_{\text{reg}}\)) and open-circuit photovoltages (\(V_{\text{OC}}\)).

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Acknowledgements

Norma Flores-Holguín and Daniel Glossman-Mitnik are CONACYT and CIMAV researchers. Aanuoluwapo Raphael Obasuyi gratefully acknowledges a Doctoral Fellowship from the National Science and Technology Council in Mexico (CONACYT).

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  1. Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, 31136, Chihuahua, Chih, Mexico

    Aanuoluwapo Raphael Obasuyi, Daniel Glossman-Mitnik & Norma Flores-Holguín

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  1. Aanuoluwapo Raphael Obasuyi
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Obasuyi, A.R., Glossman-Mitnik, D. & Flores-Holguín, N. Theoretical modifications of the molecular structure of Aurantinidin and Betanidin dyes to improve their efficiency as dye-sensitized solar cells. J Comput Electron 19, 507–515 (2020). https://doi.org/10.1007/s10825-020-01485-7

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