Huge out-of-plane piezoelectric response in ferromagnetic monolayer NiClI

Abstract

The combination of piezoelectricity and ferromagnetic (FM) order in a two-dimensional (2D) material, namely 2D piezoelectric ferromagnetism (PFM), may open up unprecedented opportunities for novel device applications. Here, we predict an in-plane FM semiconductor Janus monolayer NiClI with considerably large magnetic anisotropy energy (MAE) of 1.439 meV, exhibiting dynamic, mechanical and thermal stabilities. The NiClI monolayer possesses larger in-plane piezoelectricity ($d_{11}$$=$5.21 pm/V) comparable to that of $\mathrm{Mo}{\mathrm{S}}_2$. Furthermore, NiClI has huge out-of-plane piezoelectricity ($d_{31}$$=$1.89 pm/V), which is highly desirable for ultrathin piezoelectric device application. It is proved that huge out-of-plane piezoelectricity is robust against electronic correlation, which confirms reliability of huge $d_{31}$. Finally, being analogous to NiClI, PFM with large out-of-plane piezoelectricity can also be achieved in the Janus monolayers of NiClBr and NiBrI, with the predicted $d_{31}$ of 0.73 pm/V and 1.15 pm/V, respectively. The predicted huge out-of-plane piezoelectric response makes Janus monolayer NiClI a good platform for multifunctional semiconductor spintronic applications, which is also compatible with the bottom/top gate technologies of conventional semiconductor nanoelectronic devices.

6 pages, 4 figures

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• When Energy and Information Revolutions Meet 2D Janus
• Janus monolayer ScXY (X$\ne$Y=Cl, Br and I) for piezoelectric and valleytronic application: a first-principle prediction
• Piezoelectric quantum spin Hall insulator VCClBr monolayer with pure out-of-plane piezoelectric response
• Tunable Topological Phase Transitions in a Piezoelectric Janus Monolayer