Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

Alexandra Craft Ludvigsen, Zhenyun Lan*, Ivano E. Castelli*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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The use of ferroelectric materials for light-harvesting applications is a possible solution for increasing the efficiency of solar cells and photoelectrocatalytic devices. In this work, we establish a fully autonomous computational workflow to identify light-harvesting materials for water splitting devices based on properties such as stability, size of the band gap, position of the band edges, and ferroelectricity. We have applied this workflow to investigate the Ruddlesden-Popper perovskite class and have identified four new compositions, which show a theoretical efficiency above 5%.
Original languageEnglish
Article number309
Issue number1
Number of pages9
Publication statusPublished - 2022


  • Light-harvesting
  • Water splitting
  • Photoferroics
  • High-throughput screening
  • Ruddlesden-Popper perovskites


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