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Prediction of nonlayered oxide monolayers as flexible high-κ dielectrics with negative Poisson’s ratios

Author

Listed:
  • Yue Hu

    (Shenzhen University)

  • Jingwen Jiang

    (Jiangmen Polytechnic)

  • Peng Zhang

    (Shenzhen University
    Shenzhen University)

  • Zhuang Ma

    (Shenzhen University)

  • Fuxin Guan

    (University of Hong Kong)

  • Da Li

    (Shenzhen University)

  • Zhengfang Qian

    (Shenzhen University
    Shenzhen University)

  • Xiuwen Zhang

    (Shenzhen University
    University of Colorado)

  • Pu Huang

    (Shenzhen University
    Shenzhen University)

Abstract

During the last two decades, two-dimensional (2D) materials have been the focus of condensed matter physics and material science due to their promising fundamental properties and (opto-)electronic applications. However, high-κ 2D dielectrics that can be integrated within 2D devices are often missing. Here, we propose nonlayered oxide monolayers with calculated exfoliation energy as low as 0.39 J/m2 stemming from the ionic feature of the metal oxide bonds. We predict 51 easily or potentially exfoliable oxide monolayers, including metals and insulators/semiconductors, with intriguing physical properties such as ultra-high κ values, negative Poisson’s ratios and large valley spin splitting. Among them, the most promising dielectric, GeO2, exhibits an auxetic effect, a κ value of 99, and forms type-I heterostructures with MoSe2 and HfSe2, with a band offset of ~1 eV. Our study opens the way for designing nonlayered 2D oxides, offering a platform for studying the rich physics in ultra-thin oxides and their potential applications in future information technologies.

Suggested Citation

  • Yue Hu & Jingwen Jiang & Peng Zhang & Zhuang Ma & Fuxin Guan & Da Li & Zhengfang Qian & Xiuwen Zhang & Pu Huang, 2023. "Prediction of nonlayered oxide monolayers as flexible high-κ dielectrics with negative Poisson’s ratios," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
  • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-42312-4
    DOI: 10.1038/s41467-023-42312-4
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