Magnetoelectric Multiferroic Janus Monolayers VOXY (X/Y = F, Cl, Br, or I, and X ≠ Y) with In-Plane Ferroelectricity and Out-of-Plane Piezoelectricity

Abstract

Multifunctional two-dimensional (2D) multiferroics are promising materials for designing low-dimensional multipurpose devices. The key to multifunctionality in these materials is breaking the space-inversion and the time-reversal symmetry, which results in spontaneous electric polarization and magnetization in the same phase. A new class of 2D materials, Janus 2D materials, has emerged, which works on a similar principle of breaking out-of-plane symmetry to invoke new exciting functionalities in the 2D materials, such as an out-of-plane piezoelectric polarization. In this work, a new group of 2D multiferroic Janus monolayers VOXY (X/Y = F, Cl, Br, or I, and X$\not=$Y) is derived by breaking the out-of-plane symmetry in the parent multiferroics VOX$_2$ (X = F, Cl, Br, or I). The structural, magnetic, and ferroelectric properties of multiferroics VOX$_2$ are compared with their Janus derivatives. We calculated in-plane and out-of-plane piezoelectric polarization for VOX$_2$ and VOXY series, where VOFCl, VOFBr, VOFI, and VOClI are found to have significant out-of-plane piezoelectric polarization. Our theoretical work predicts a new series of 2D multiferroic materials and encourages their further investigation for high-performance nanoelectronic devices.