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Predicting Device Parameters for Dye-Sensitized Solar Cells from Electronic Structure Calculations to Reproduce Experiment by Yang, Zhenqing; Li, Kuan; Lin, Chundan; Devereux, Leon R.; Zhang, Wansong; Shao, Changjin; Cole, Jacqueline M.; Cao, Dapeng is a Engineering article available to read on EtoBox.

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Given that improvements to power conversion efficiency (PCE) of dye-sensitized solar cells (DSSCs) have slowed in recent years, a means to accurately predict device parameters yielded by trial dyes in silico, without having to synthesize them, would be extremely valuable to speed up the design process. Currently, the best performing methods of calculating device parameters rely on a set of experimentally determined kinetic coefficients. In practice, it is very difficult to measure these kinetic parameters accurately, limiting the overall accuracy of such predictive methods. This work proposes a model to obtain key parameters such as JSC, VOC and PCE using only results from density functional theory (DFT) and time-dependent DFT calculations, noting that rates of electron transfer steps are ultimately linked to the electronic structure of the dye ... TiO2 working electrode. Six organic DSSC dyes from dissimilar chemical classes (L0, L1, L2, WS-2, WS-92 and C281) were chosen to demonstrate the power of this approach. Their a priori known experimentally determined device performance metrics served to validate our predictions. The greatest absolute error in our predicted PCE values was

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Author

Yang, Zhenqing; Li, Kuan; Lin, Chundan; Devereux, Leon R.; Zhang, Wansong; Shao, Changjin; Cole, Jacqueline M.; Cao, Dapeng

Publisher

American Chemical Society; American Chemical Society (ACS) (ISSN 2574-0962)

Published

2020

Language

EN

Field

Engineering (Physical Sciences)