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Influence of the donor and conjugation at D–π–A organic sensitizers for dye-sensitized solar cells: a first principle study

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Abstract

In this study, we designed perylene-based organic dye for D–π–A architecture. First, screening the well electron-rich and electron-deficient donor and π-spacer group for efficient dye sensitizer for DSSCs have been simulated using DFT and TD-DFT methods. The theoretical results have shown that the LUMO and HOMO energy levels of the design dyes can ensure a positive effect on the process of electron injection and dye regeneration. The main factors of short-circuit current density influence the light harvesting efficiency and the electron injection rate. On the other hand, electron dipole moment is controlled by the open circuit photovoltage, which improves higher-efficiency photovoltaic devices. The calculated results of the design dye reveal that dye D3 can be used as a potential sensitizer for DSSCs.

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Acknowledgements

The author is thankful to the learned referees for their useful and critical comments, which improved the quality of the manuscript.

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Correspondence to Prakasam Madhu.

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Suresh Elias, S., Sivalingam, T. & Madhu, P. Influence of the donor and conjugation at D–π–A organic sensitizers for dye-sensitized solar cells: a first principle study. Chem. Pap. 75, 197–203 (2021). https://doi.org/10.1007/s11696-020-01285-0

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