Prediction of Magnetoelectric Multiferroic Janus Monolayers VOXY(X/Y = F, Cl, Br, or I, and X$\not=$Y) with in-plane ferroelectricity and out-of-plane piezoelectricity

TL;DR

This paper predicts a new class of 2D Janus monolayers VOXY with combined in-plane ferroelectricity and out-of-plane piezoelectricity, expanding the potential for multifunctional nanoelectronic applications.

Contribution

It introduces a new group of 2D multiferroic Janus monolayers VOXY derived from VOX2, demonstrating their structural, magnetic, and ferroelectric properties with significant out-of-plane piezoelectric polarization.

Findings

VOXY monolayers exhibit in-plane ferroelectricity.

Certain VOXY monolayers show significant out-of-plane piezoelectric polarization.

Theoretical prediction of new 2D multiferroic materials for nanoelectronics.

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.