Screening computational parameters for dye sensitized solar cells
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Date
2017
Authors
Perkins, Jeffery
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Abstract
Solar energy has become a very important component of the global electricity economy. With concerns of global warming and cost of fossil fuels, switching to renewable energy sources has been a major area of interest. Dye Sensitized Solar Cells (DSSCs) have become an area of great interest in solar research in recent years. There are various computational parameters suggested for DSSCs however many of these parameters have not been thoroughly tested against a large set of dye molecules. Computational parameters of dye molecules intended for use in DSSCs have been tested against experimental data from various sources, to see how well existing parameters from isolated dye molecules can predict device performance. We looked at the correlation constants for various parameters against experimental results, to see how linear the relationships between them are. We have found very weak correlations in general, with little consistency in the strong correlations that are found.
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Keywords
Dye sensitized solar cells, Computational chemistry, DFT, DSSCs, Density Functional Theory, Solar Energy Conversion