Intrinsic piezoelectricity in monolayer $\mathrm{XS}{\mathrm{i}}_2{\mathrm{N}}_4$ (X=Ti, Zr, Hf, Cr, Mo and W)

Abstract

Motived by experimentally synthesized $\mathrm{MoS}{\mathrm{i}}_2{\mathrm{N}}_4$ (\textcolor[rgb]{0.00,0.00,1.00}{Science 369, 670-674 (2020})), the intrinsic piezoelectricity in monolayer $\mathrm{XS}{\mathrm{i}}_2{\mathrm{N}}_4$ (X=Ti, Zr, Hf, Cr, Mo and W) are studied by density functional theory (DFT). Among the six monolayers, the $\mathrm{CrS}{\mathrm{i}}_2{\mathrm{N}}_4$ has the best piezoelectric strain coefficient $d_{11}$ of 1.24 pm/V, and the second is 1.15 pm/V for $\mathrm{MoS}{\mathrm{i}}_2{\mathrm{N}}_4$. Taking $\mathrm{MoS}{\mathrm{i}}_2{\mathrm{N}}_4$ as a example, strain engineering is applied to improve $d_{11}$. It is found that tensile biaxial strain can enhance $d_{11}$ of $\mathrm{MoS}{\mathrm{i}}_2{\mathrm{N}}_4$, and the $d_{11}$ at 4\% can improve by 107\% with respect to unstrained one. By replacing the N by P or As in $\mathrm{MoS}{\mathrm{i}}_2{\mathrm{N}}_4$, the $d_{11}$ can be raise substantially. For $\mathrm{MoS}{\mathrm{i}}_2{\mathrm{P}}_4$ and $\mathrm{MoS}{\mathrm{i}}_2\mathrm{A}{\mathrm{s}}_4$, the $d_{11}$ is as high as 4.93 pm/V and 6.23 pm/V, which is mainly due to smaller $C_{11}-C_{12}$ and very small minus or positive ionic contribution to piezoelectric stress coefficient $e_{11}$ with respect to $\mathrm{MoS}{\mathrm{i}}_2{\mathrm{N}}_4$. The discovery of this piezoelectricity in monolayer $\mathrm{XS}{\mathrm{i}}_2{\mathrm{N}}_4$ enables active sensing, actuating and new electronic components for nanoscale devices, and is recommended for experimental exploration.

6 pages, 6 figures

References in corpus (1)

• Biaxial strain enhanced piezoelectric properties in monolayer g-${\mathrm{C}}_3{\mathrm{N}}_4$

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