Room-Temperature Ferromagnetism in Transition Metal Embedded Borophene Nanosheets

Exploring two-dimensional (2D) materials with room-temperature ferromagnetism and large perpendicular magnetic anisotropy is highly desirable but challenging. Here, through first-principles calculations, we propose a viable strategy to achieve such materials based on transition metal (TM) embedded borophene nanosheets. Due to electron deficiency, the commonly existent hexagon boron vacancies in various borophene phases serve as intrinsic anchor points for electron-rich transition metals, which not only adsorb strongly upon the vacancies but also favor to be embedded into the vacancies, forming 2D planar hybrid nanosheets. The adsorption-to-embedding transition is feasible thermodynamically and kinetically, owing to its exothermic nature and relatively small kinetic barriers. After embedding, phase transition is further proposed to obtain diverse structures of TM embedded borophenes with versatile magnetic properties. Based on the example of χ₃ phase borophene, several ferromagnetic TM embedded borophene nanosheets with high Curie temperature and large perpendicular magnetic anisotropy have been predicted.