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Investigation of Minimum Driving Force for Dye Regeneration utilizing Model Squaraine Dyes for Dye-Sensitized Solar Cells

Abstract

Combined theoretical and experimental approaches have been implemented to design model far-red sensitive unsymmetrical squaraine dyes in order to estimate the minimum energy barrier required for the dye regeneration. Our logical molecular design indicates that it is possible to have a fine control on the energetics within 0.2 eV only by the judicious selection of substituents and alkyl chain length keeping main -molecular framework the same. Utilization of LSDA functional under TD-DFT calculations offers an effective and cost-effective computation method for the reliable prediction the energetics as well as absorption maximum the sensitizers. Amongst the designed dyes under investigation, SQ-75 exhibited best photovoltaic performance having a short-circuit current density of 10.92 mA/cm2, open circuit voltage of 0.57 V and a fill factor of 0.67 leading to a photoconversion efficiency of 4.25 % in spite of having photon harvesting mainly in the far-red region. Best photon harvesting by SQ-75 even with an energy difference of only 0.12 eV between the energy of its highest occupied molecular orbital and redox energy level I-/I3- electrolyte corroborates the possibility of dye regeneration with such a small driving force.

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Publication details

The article was received on 08 Aug 2017, accepted on 11 Oct 2017 and first published on 12 Oct 2017


Article type: Paper
DOI: 10.1039/C7TA06990A
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    Investigation of Minimum Driving Force for Dye Regeneration utilizing Model Squaraine Dyes for Dye-Sensitized Solar Cells

    A. Pradhan, T. Morimoto, M. Sai Kiran, G. Kapil, S. Hayase and S. S. PANDEY, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA06990A

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