Design-to-Device Approach Affords Panchromatic Co-Sensitized Solar Cells

Christopher B. Cooper, Edward J. Beard, Álvaro Vázquez-Mayagoitia, Liliana Stan, Gavin B.G. Stenning, Daniel W. Nye, Julian A. Vigil, Tina Tomar, Jingwen Jia, Govardhana B. Bodedla, Song Chen, Lucía Gallego, Santiago Franco, Antonio Carella, K. R.Justin Thomas, Song Xue, Xunjin Zhu, Jacqueline M. Cole*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

52 Citations (Scopus)


Data-driven materials discovery has become increasingly important in identifying materials that exhibit specific, desirable properties from a vast chemical search space. Synergic prediction and experimental validation are needed to accelerate scientific advances related to critical societal applications. A design-to-device study that uses high-throughput screens with algorithmic encodings of structure–property relationships is reported to identify new materials with panchromatic optical absorption, whose photovoltaic device applications are then experimentally verified. The data-mining methods source 9431 dye candidates, which are auto-generated from the literature using a custom text-mining tool. These candidates are sifted via a data-mining workflow that is tailored to identify optimal combinations of organic dyes that have complementary optical absorption properties such that they can harvest all available sunlight when acting as co-sensitizers for dye-sensitized solar cells (DSSCs). Six promising dye combinations are shortlisted for device testing, whereupon one dye combination yields co-sensitized DSSCs with power conversion efficiencies comparable to those of the high-performance, organometallic dye, N719. These results demonstrate how data-driven molecular engineering can accelerate materials discovery for panchromatic photovoltaic or other applications.

Original languageEnglish
Article number1802820
JournalAdvanced Energy Materials
Issue number5
Early online date6 Dec 2018
Publication statusPublished - 1 Feb 2019

Scopus Subject Areas

  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)

User-Defined Keywords

  • co-sensitization
  • data-mining
  • dye-sensitized solar cells
  • materials discovery
  • photovoltaic devices


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