Data-driven workflow discovers optimal pairing for dye-sensitized solar cells

April 8, 2019

In a recent study published in Advanced Energy Materials, researchers demonstrate how data‐driven molecular engineering can accelerate materials discovery for panchromatic photovoltaic or other applications.

Design‐to‐device approach to create panchromatic solar cells via co‐sensitization. A) A starting database of 9431 dye candidates from the scientific literature is auto‐generated using the text‐mining tool, ChemDataExtractor. B) Initial screens remove small molecules, organometallic dyes, and chemicals not absorbing in the solar spectrum (350–1000 nm) to reduce the number of dyes to 3053. C) Substructure searching and semi‐empirical calculations are used to select dyes with a carboxylic acid anchor and a molecular dipole moment > 5 Debye. D) A novel algorithm predicts optimal combinations of dyes with complementary optical absorption spectra and high molar extinction coefficients, narrowing the shortlist to 33 dyes. E) HOMO and LUMO energy levels of each dye are checked using DFT to ensure proper integration into a DSSC. F) A final set of five dyes is selected for experimental verification based on practical constraints such as ease of synthesis and availability. G) Experimental validation illustrates the benefits of co‐sensitization and shows how the best performing combination of two dyes with complementary optical absorption spectra, XS6 (red) and 15 (blue), affords a co‐sensitized DSSC, XS6 and 15 (purple), with broad absorbance. The AM 1.5G solar emission spectrum (black) is offset above for reference.

Scientific Achievement

We predicted six high achieving dye-sensitized solar cell (DSSC) combinations by identifying structure-property relationships between a DSSC working electrode substrate (TiO₂) and organic, spectrally responsive dyes and validated these results experimentally.

Significance and Impact

We demonstrate the power of data-driven materials discovery by pinpointing materials for environmentally-friendly solar cells that perform to world-recognized photovoltaic standards, even meeting those of organometallic materials that act as industry standards.

Research Details

Screening techniques included text-mining; cheminformatics and electronic structure and energy level calculations.
This work used atomic layer deposition at the CNM.

Work was performed in part at the Center for Nanoscale Materials and Argonne Leadership Computing Facility.

DOI: 10.1002/aenm.201802820

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