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    Sliding ferroelectricity, second harmonic generation, and bulk photovoltaic effect induced by 60∘ twisting in bilayer PtSe2

    Yiyang Du1, Hongsheng Liu1, Shi Qiu1, Anbing Zhang1, Luneng Zhao1, Feng Ding2, and Junfeng Gao1,2,*

    • 1Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, School of Physics, Dalian University of Technology, Dalian 116024, China
    • 2Suzhou Laboratory, Suzhou 215123, China

    • *Contact author: gaojf@dlut.edu.cn

    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 PtSe2 bilayer can be broken in the 60∘ twisted structure with an energy difference of 0.05 eV/(PtSe2), 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 MoS2. 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, PtSe2 bilayer in the 60∘ twisted structure also shows a strong bulk photovoltaic effect with a tunable shift current up to 14.9µA/V2. 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.

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