Large Out-of-Plane Piezoelectric Effect in Janus Ferromagnetic Semiconductor Monolayer of CrOFBr

Abstract: The exploitation of piezoelectric ferromagnetism (PFM) in two-dimensional (2D) materials with large out-of-plane piezoelectric response is motivated not only by technological applications but also scientific interest. In this study, the CrONM monolayer family (N=F, Cl; M=Br, Cl) was investigated using first-principles calculations, revealing that the Janus CrOFBr monolayer exhibits intrinsic ferromagnetic semiconductor behavior along with a significant out-of-plane piezoelectric effect. The calculated out-of-plane piezoelectric strain coefficients d${31}$ and d${32}$ are up to 1.21 and 0.63 pm/V, respectively. These values are greater than those of the majority of 2D materials. Furthermore, our findings demonstrate that applying tensile strain can enhance the out-of-plane piezoelectric response, leading to a respective 27% and 67% augmentation in the piezoelectric strain coefficients d${31}$ and d${32}$ compared to the unstrained configurations. This discovery holds great potential for propelling the field of nanoelectronics forward and facilitating the development of multifunctional semiconductor spintronic applications. Finally, by comparing d${31}$ and d${32}$ of the CrONM monolayer family (N=F, Cl; M=Br, Cl), we find that the magnitudes of d${31}$ and d${32}$ are correlated with the electronegativity difference between the M and N atoms. These findings provide valuable insights for the design of 2D piezoelectric materials with enhanced vertical piezoelectric responses.