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    Hydrogenation-induced multiferroicity and switchable thermal transport in monolayer hexagonal boron nitride

    Chunfeng Cui1, Yuwen Zhang1,2,*, Qiao Chen1, Yonghe Deng1, Chao Tang3, Chaoyu He3, Jin Li3,†, and Tao Ouyang3,‡

    • *Contact author: yuwenzhang@eitech.edu.cn
    • †Contact author: lijin@xtu.edu.cn
    • ‡Contact author: ouyangtao@xtu.edu.cn

    Phys. Rev. B 113, 045424 – Published 26 January, 2026

    DOI: https://doi.org/10.1103/yc8g-48xq

    Abstract

    Owing to the coupled ferroic order parameters, two-dimensional ferroelastic-ferroelectric multiferroics have emerged as promising candidates for nonvolatile memories, multifield-responsive sensors, and intelligent thermal management devices. However, realizing such functionalities in intrinsically nonferroic systems like monolayer hexagonal boron nitride (h-BN) remains a critical challenge. Here, we demonstrate that hydrogenation could induces robust multiferroicity and switchable thermal transport in monolayer h-BN. First-principles calculations reveal that hydrogenation triggers an sp2-to-sp3 rehybridization, breaking the pristine C3 rotational symmetry, generating spontaneous polarizations of 160.79 and 90.53 µC/cm2 in α−H2BN and δ−H2BN, far exceeding conventional BaTiO3 (∼26 µC/cm2 ). Meanwhile, the ferroelastic-ferroelectric switching barriers are 0.15 and 0.12 eV/atom, guaranteeing ultralow-energy bit operations. By combining machine learning interatomic potentials with the phonon Boltzmann transport equation, we further show that α−H2BN and δ−H2BN exhibit anisotropic lattice thermal conductivities (considering both three-phonon and four-phonon scattering) of 133 (327) and 140(84)Wm−1K−1 along the xx (yy) direction. The thermal conductivity can be reversibly switched via ferroelastic-ferroelectric coupling, achieving ON/OFF ratios of 2.46 and 1.67. These results clarify the combination of giant ferroelectricity, low switching energy, and real-time tunable thermal conductivity endows α−H2BN and δ−H2BN as compelling candidates for monolithic devices that unify nonvolatile data storage and adaptive thermal management.

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