Abstract
The piezoelectric properties of two-dimensional (2D) Janus ZnBrI are predicted by the multiscale method. Based on the density functional theory, the electronic properties and piezoelectric coefficients of 2D Janus ZnBrI are calculated. It is found that the 2D Janus ZnBrI has a large in-plane piezoelectric coefficient d 11 , up to 145.85 pm/V, which is about 40 times that of 2D 2H-MoS 2 . Based on the finite element method and multi-physical field simulation, the large piezoelectric response of 2D Janus ZnBrI is shown intuitively. Based on the nonequilibrium Green's function, the device model of metal-semiconductor-metal is established, and the I-V response of the device model is calculated, which shows the modulation of piezoelectric effect on tunneling current. The simulation results show that 2D Janus ZnBrI is a 2D piezoelectric material with application potential. This multiscale prediction method can comprehensively predict other 2D piezoelectric materials.
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