Prediction of Magnetoelectric Multiferroic Janus Monolayers VOXY(X/Y = F, Cl, Br, or I, and XY) with in-plane ferroelectricity and out-of-plane piezoelectricity
arXiv:2208.14203 · doi:10.1021/acs.jpcc.3c03100
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 XY) is derived by breaking the out-of-plane symmetry in the parent multiferroics VOX (X = F, Cl, Br, or I). The structural, magnetic, and ferroelectric properties of multiferroics VOX are compared with their Janus derivatives. We calculated in-plane and out-of-plane piezoelectric polarization for VOX 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.
arXiv comment13 pages, 5 figures, 5 tables, and Supplemental Material
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