High-throughput screening of high-entropy fluorite-type oxides for photovoltaics

• Due to the complexity of materials and the application of advanced functional compounds, high-throughput (HT) synthesis and HT characterization techniques are becoming more and more important. Recently, Simon Schweidler from the Karlsruhe Institute of Technology and Leonardo Velasco from the National University of Colombia conducted a high-throughput screening of high-entropy fluorite-type oxides for photovoltaics .

  
  

  The authors report high-throughput screening of a library of high-entropy oxide materials with fluorite crystal structures and tunable band gaps to be used as semiconductors for, for example, photovoltaic applications. This material library covers the high entropy range of rare earth oxides with near equimolar concentrations of 5, 6 and 7 different cations (Ce, La, Sm, Pr, Tb, Y and Zr), but also The middle isentropic range of cations.

  
  

  The atmosphere used during or after synthesis has a great influence on the bandgap of these materials. Multivalent rare earth cations such as Ce/Pr/Tb are able to reversibly tune the bandgap between 2.0 and 3.5 eV upon calcination under various oxidizing and reducing atmospheres. High-entropy fluorite oxides with small band gaps exhibit high electron mobility and transport energy levels compatible with common solar cell structures.

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• Mukesh Kumbhakar et.al High-Throughput Screening of High-Entropy Fluorite-Type Oxides as Potential Candidates for Photovoltaic Applications Adv. Energy Mater. 2023

  DOI: 10.1002/aenm.202204337

  https://doi.org/10.1002/aenm.202204337