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Open AccessArticle

Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach

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Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA
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Interdisciplinary Center for Nanotoxicity, Department of Civil and Environmental Engineering, Jackson State University, Jackson, MS 39217, USA
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Author to whom correspondence should be addressed.
Academic Editor: Sergei Manzhos
Computation 2017, 5(1), 2; https://doi.org/10.3390/computation5010002
Received: 22 September 2016 / Revised: 15 December 2016 / Accepted: 16 December 2016 / Published: 23 December 2016
Post silicon solar cell era involves light-absorbing dyes for dye-sensitized solar systems (DSSCs). Therefore, there is great interest in the design of competent organic dyes for DSSCs with high power conversion efficiency (PCE) to bypass some of the disadvantages of silicon-based solar cell technologies, such as high cost, heavy weight, limited silicon resources, and production methods that lead to high environmental pollution. The DSSC has the unique feature of a distance-dependent electron transfer step. This depends on the relative position of the sensitized organic dye in the metal oxide composite system. In the present work, we developed quantitative structure-property relationship (QSPR) models to set up the quantitative relationship between the overall PCE and quantum chemical molecular descriptors. They were calculated from density functional theory (DFT) and time-dependent DFT (TD-DFT) methods as well as from DRAGON software. This allows for understanding the basic electron transfer mechanism along with the structural attributes of arylamine-organic dye sensitizers for the DSSCs explicit to cobalt electrolyte. The identified properties and structural fragments are particularly valuable for guiding time-saving synthetic efforts for development of efficient arylamine organic dyes with improved power conversion efficiency. View Full-Text
Keywords: arylamine; DFT; DSCs; solar cell; TD-DFT; organic dyes; PCE; QSPR arylamine; DFT; DSCs; solar cell; TD-DFT; organic dyes; PCE; QSPR
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Kar, S.; Roy, J.K.; Leszczynska, D.; Leszczynski, J. Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach. Computation 2017, 5, 2.

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