Hydrogenation-induced multiferroicity and switchable thermal transport in monolayer hexagonal boron nitride
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 (-BN) remains a critical challenge. Here, we demonstrate that hydrogenation could induces robust multiferroicity and switchable thermal transport in monolayer -BN. First-principles calculations reveal that hydrogenation triggers an -to- rehybridization, breaking the pristine rotational symmetry, generating spontaneous polarizations of 160.79 and 90.53 in and , far exceeding conventional ( ). 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 and exhibit anisotropic lattice thermal conductivities (considering both three-phonon and four-phonon scattering) of 133 (327) and along the () 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 and as compelling candidates for monolithic devices that unify nonvolatile data storage and adaptive thermal management.