Effects of structural distortions and charge transfers on the ferroelectric and ferromagnetic twisted moiré heterobilayer
Phys. Rev. B 112, 045426 – Published 24 July, 2025
DOI: https://doi.org/10.1103/f1qm-351f
Abstract
The discovery of two-dimensional (2D) ferroelectric materials has prompted the study of thin ferroelectric heterostructures for advanced functional device applications. Based on the first-principles density functional theory, we investigate the twist-angle-dependent ferroelectricity and ferromagnetism of 2D ferroelectric /ferromagnetic twisted moiré heterobilayers. We show that, as the twist angle increases, the stronger structural distortions induced by the moiré pattern cause more changes in charge transfers, thus consistently affecting the ferroelectricity and ferromagnetism of heterobilayers. We also show that structural distortions and their induced charge transfer determine the changing tendency of band edges and band gaps with respect to the twist angle. Our findings provide fundamental knowledge of the effects of the twist-angle-dependent moiré pattern on the ferroelectric and ferromagnetic heterobilayer and facilitate the development of ferroelectric magnetic devices.