Sliding ferroelectricity, second harmonic generation, and bulk photovoltaic effect induced by twisting in bilayer
Phys. Rev. B 113, 045409 – Published 5 January, 2026
DOI: https://doi.org/10.1103/fhqs-57hm
Abstract
Intrinsic large, flat saturation surfaces of two-dimensional materials are ideal optical and sliding ferroelectric films. Here, we propose the inversion symmetry of a bilayer can be broken in the twisted structure with an energy difference of 0.05 eV/(), compared to the original AA stacking structure. In addition, it exhibits a strong second harmonic generation response as high as 369 pm/V, more than 2.6 times greater than that of hexagonal boron nitride (h-BN) and 1.5 times greater than that of . The out-of-plane component is 162 pm/V, exceeding even that of difficult-to-synthesize Janus MoSSe. Moreover, it also introduces strong ferroelectric polarization of 1.72 pC/m with a low switch barrier of only 32 meV. These characteristics imply it is easier to identify and tune ferroelectrics than widely explored h-BN. In addition, bilayer in the twisted structure also shows a strong bulk photovoltaic effect with a tunable shift current up to . Such a twisting operation can trigger the emergence of physical properties from nothingness and achieves significant regulation. It has excellent potential for both ferroelectric devices and nonlinear optics.