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Data-driven discovery of high performance layered van der Waals piezoelectric NbOI2

Author

Listed:
  • Yaze Wu

    (National University of Singapore
    Centre for Advanced 2D Materials and Graphene Research Centre
    Agency for Science, Technology and Research (A*STAR))

  • Ibrahim Abdelwahab

    (Centre for Advanced 2D Materials and Graphene Research Centre
    National University of Singapore)

  • Ki Chang Kwon

    (National University of Singapore)

  • Ivan Verzhbitskiy

    (National University of Singapore
    Centre for Advanced 2D Materials and Graphene Research Centre)

  • Lin Wang

    (National University of Singapore)

  • Weng Heng Liew

    (Agency for Science, Technology and Research (A*STAR))

  • Kui Yao

    (Agency for Science, Technology and Research (A*STAR))

  • Goki Eda

    (National University of Singapore
    Centre for Advanced 2D Materials and Graphene Research Centre)

  • Kian Ping Loh

    (Centre for Advanced 2D Materials and Graphene Research Centre
    National University of Singapore
    National University of Singapore)

  • Lei Shen

    (National University of Singapore
    National University of Singapore)

  • Su Ying Quek

    (National University of Singapore
    Centre for Advanced 2D Materials and Graphene Research Centre
    National University of Singapore
    National University of Singapore)

Abstract

Using high-throughput first-principles calculations to search for layered van der Waals materials with the largest piezoelectric stress coefficients, we discover NbOI2 to be the one among 2940 monolayers screened. The piezoelectric performance of NbOI2 is independent of thickness, and its electromechanical coupling factor of near unity is a hallmark of optimal interconversion between electrical and mechanical energy. Laser scanning vibrometer studies on bulk and few-layer NbOI2 crystals verify their huge piezoelectric responses, which exceed internal references such as In2Se3 and CuInP2S6. Furthermore, we provide insights into the atomic origins of anti-correlated piezoelectric and ferroelectric responses in NbOX2 (X = Cl, Br, I), based on bond covalency and structural distortions in these materials. Our discovery that NbOI2 has the largest piezoelectric stress coefficients among 2D materials calls for the development of NbOI2-based flexible nanoscale piezoelectric devices.

Suggested Citation

  • Yaze Wu & Ibrahim Abdelwahab & Ki Chang Kwon & Ivan Verzhbitskiy & Lin Wang & Weng Heng Liew & Kui Yao & Goki Eda & Kian Ping Loh & Lei Shen & Su Ying Quek, 2022. "Data-driven discovery of high performance layered van der Waals piezoelectric NbOI2," Nature Communications, Nature, vol. 13(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-29495-y
    DOI: 10.1038/s41467-022-29495-y
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