Inducing Half-Metallicity in Monolayer MoSi2N4

High Resolution Image Download MS PowerPoint Slide First-principles calculations are performed for the recently synthesized monolayer MoSi 2 N 4 [Science 369, 670–674 (2020)]. We show that N vacancies are energetically favorable over Si vacancies, except for Fermi energies close to the conduction band edge in the N-rich environment, and induce half-metallicity. N and Si vacancies generate magnetic moments of 1.0 and 2.0 μ B, respectively, with potential applications in spintronics. We also demonstrate that N and Si vacancies can be used to effectively engineer the work function.