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Tunable piezoelectric and ferroelectric responses of Al1−xScxN: The role of atomic arrangement

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Abstract

In this study, we present first-principles investigations of the atomic structure of Al1−xScxN and its influence on its piezoelectric and ferroelectric properties. The unbiased structure searching revealed that Al1−xScxN with phase separation feature, where AlN and ScN form a layered structure with different symmetries, is more stable than the corresponding wurtzite structure. The piezoelectric response of Al1−xScxN is strongly dependent on the atomic arrangements; in particular, Al0.5Sc0.5N with a wurtzite structure exhibits a large positive e33 of 4.79 C/m2, whereas Al0.5Sc0.5N with a phase separation structure exhibits a negative e33 of −0.67 C/m2. Moreover, the ferroelectric switching of Al1−xScxN demonstrated two distinct pathways for the wurtzite and phase separation structures, and the spontaneous polarization thus calculated exhibits entirely different values. Accordingly, we demonstrated that Al0.25Sc0.75N with a phase separation structure exhibits a low polarization switching barrier of 0.15 eV/f.u. and a large spontaneous polarization of −0.77 C/m2; thus, it can serve as a novel Al1−xScxN-based ferroelectric material. As the dipoles in Al1−xScxN with a phase separation structure are localized in the AlN region, they are individually switchable at no domain wall energy cost and are stable against extrinsic effects.

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Authors and Affiliations

  1. State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, 130033, China

    Hang Zang, Zhiming Shi, Mingrui Liu, Yuping Jia, Ke Jiang, Jianwei Ben, Yang Chen, Shunpeng Lv, Xiaojuan Sun & Dabing Li

  2. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China

    Dabing Li

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  1. Hang Zang
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  2. Zhiming Shi
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Correspondence to Xiaojuan Sun or Dabing Li.

Additional information

This work was supported by the National Key Research and Development Program of China (Grant No. 2021YFA0715600), the National Natural Science Foundation of China (Grant Nos. 12004378, 62121005, 12234018, 61874118, and 61827813), and the Key Research Program of Frontier Sciences, Chinese Academy of Sciences (Grant No. ZDBS-LY-JSC026).

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Zang, H., Shi, Z., Liu, M. et al. Tunable piezoelectric and ferroelectric responses of Al1−xScxN: The role of atomic arrangement. Sci. China Phys. Mech. Astron. 66, 277711 (2023). https://doi.org/10.1007/s11433-023-2102-8

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