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

Yue Hu (), Jingwen Jiang, Peng Zhang, Zhuang Ma, Fuxin Guan, Da Li, Zhengfang Qian, Xiuwen Zhang () and Pu Huang ()
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Yue Hu: Shenzhen University
Jingwen Jiang: Jiangmen Polytechnic
Peng Zhang: Shenzhen University
Zhuang Ma: Shenzhen University
Fuxin Guan: University of Hong Kong
Da Li: Shenzhen University
Zhengfang Qian: Shenzhen University
Xiuwen Zhang: Shenzhen University
Pu Huang: Shenzhen University

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-42312-4

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