Intrinsically asymmetric atomic character regulates piezoelectricity in two-dimensional materials

Abstract

Decreasing of layer thickness causes the decrease of polarization until it disappears due to the existence of depolarization field. Therefore, the search for strong piezoelectric materials is highly desirable for multifunctional ultra-thin piezoelectric devices. Herein, we propose a common strategy for achieving strong piezoelectric materials through the electronic asymmetry induced by the intrinsically asymmetric atomic character of different chalcogen atoms. Accordingly, in the tetrahedral lattice structures, for example, M₄X₃Y₃ (M = Pd/Ni, X/Y = S, Se or Te, X ≠ Y) monolayers are proved to display excellent out-of-plane piezoelectricity. Ni₄Se₃Te₃ possesses the largest piezoelectric coefficient d₃₃ of 61.57 pm/V, which is much larger than that of most 2D materials. Enhancing the electronic asymmetry further increases the out-of-plane piezoelectricity of Janus M₄X₃Y₃ materials. Correspondingly, the out-of-plane piezoelectricity is positively correlated with the ratio of electronegativity difference (R_ed) and the electric dipole moment (P). This work provides alternative materials for energy harvesting nano-devices or self-energized wearable devices, and supplies a valuable guideline for predicting 2D materials with strong out-of-plane piezoelectricity.

Graphical abstract

Keywords

piezoelectricity / intrinsically asymmetric atomic character / ratio of electronegativity difference / electric dipole moment / first-principles calculations

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Declaration of competing interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Electronic supplementary materials

The online version contains supplementary material available at https://doi.org/10.1007/s11467-023-1348-5 and https://journal.hep.com.cn/fop/EN/10.1007/s11467-023-1348-5.

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant No. 11474123).

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