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Computational Screening of Organic Dye-Sensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Approach

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Development of Solar Cells

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 32))

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Abstract

Dye-sensitized solar cells (DSSCs) represent a promising third-generation photovoltaic technology due to their ease in fabrication, low cost, ability to operate in diffused light, flexibility, and being lightweight. Organic dye-sensitizers are vital components of the DSSCs. Comprehensive theoretical study of the dye’s spectroscopic properties, including excitation energies ground- and excited-state oxidation potential, allows to design and screen organic dye-sensitizers for an efficient DSSC. Density functional theory (DFT) and time-dependent DFT (TDDFT) approaches have been efficiently used to estimate different optoelectronic properties of sensitizers. This chapter outlined the use of the DFT and TDDFT framework to design organic dye-sensitizers for DSSCs to predict different photophysical properties. Prediction of essential factors such as short-circuit current density (\({J}_{SC}\)), open-circuit voltage (\({V}_{OC}\)), along with charge transfer phenomena, will help experimental groups to fabricate DSSCs with higher photoconversion efficiency (PCE). Besides, this chapter includes a basic understanding of the mechanism of DSSCs, based on the energetics of the various constituents of the heterogeneous device.

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Acknowledgements

The authors appreciate the financial support of this work from the National Science Foundation under Grant Number NSF OIA-1757220 and the Department of Energy under Grant Number DE-SC0018322.

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Authors and Affiliations

  1. Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, MS, 39217, USA

    Juganta K. Roy, Supratik Kar & Jerzy Leszczynski

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  1. Juganta K. Roy
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  2. Supratik Kar
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  3. Jerzy Leszczynski
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Correspondence to Jerzy Leszczynski .

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Editors and Affiliations

  1. Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Interdisciplinary Center for Nanotoxicity, Jackson, MS, USA

    Juganta K. Roy

  2. Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Interdisciplinary Center for Nanotoxicity, Jackson, MS, USA

    Supratik Kar

  3. Deparment of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Interdisciplinary Center for Nanotoxicity, Jackson, MS, USA

    Jerzy Leszczynski

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Roy, J.K., Kar, S., Leszczynski, J. (2021). Computational Screening of Organic Dye-Sensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Approach. In: Roy, J.K., Kar, S., Leszczynski, J. (eds) Development of Solar Cells. Challenges and Advances in Computational Chemistry and Physics, vol 32. Springer, Cham. https://doi.org/10.1007/978-3-030-69445-6_8

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