First-Principles Calculations on Magnetism Induced by Vacancies in β12-Borophene Nanosheets: Implications for Property Modulation

Inducing, clarifying, and modulating the magnetism of borophene nanosheets are conducive for their application in spintronics and nanoelectronic devices. Here, we investigated magnetism in β12-borophene nanosheets that appear upon the introduction of particular vacancy defects based on first-principles calculations. This magnetism is caused by the asymmetrical orbital occupied state and influenced by the redistribution of localized charges. The ground state is ferromagnetic with a Curie temperature below 100 K. The interaction of magnetism is anisotropic; therefore, the magnetic moment is subjected to the concentration and distribution of vacancies and mediated by carriers and pressure.