Skip to main content
Research Highlight | Center for Nanoscale Materials

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

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.

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

Download this highlight

About Argonne’s Center for Nanoscale Materials
The Center for Nanoscale Materials is one of the five DOE Nanoscale Science Research Centers, premier national user facilities for interdisciplinary research at the nanoscale supported by the DOE Office of Science. Together the NSRCs comprise a suite of complementary facilities that provide researchers with state-of-the-art capabilities to fabricate, process, characterize and model nanoscale materials, and constitute the largest infrastructure investment of the National Nanotechnology Initiative. The NSRCs are located at DOE’s Argonne, Brookhaven, Lawrence Berkeley, Oak Ridge, Sandia and Los Alamos National Laboratories. For more information about the DOE NSRCs, please visit https://​sci​ence​.osti​.gov/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​-​a​t​-​a​-​G​lance.

The Argonne Leadership Computing Facility provides supercomputing capabilities to the scientific and engineering community to advance fundamental discovery and understanding in a broad range of disciplines. Supported by the U.S. Department of Energy’s (DOE’s) Office of Science, Advanced Scientific Computing Research (ASCR) program, the ALCF is one of two DOE Leadership Computing Facilities in the nation dedicated to open science.

Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation’s first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America’s scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy’s Office of Science.

The U.S. Department of Energy’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit https://​ener​gy​.gov/​s​c​ience.