Inducing Half-Metallicity in Monolayer MoSi2N4

Avijeet Ray, Shubham Tyagi, Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


First-principles calculations are performed for the recently synthesized monolayer MoSi2N4 [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 μB, respectively, with potential applications in spintronics. We also demonstrate that N and Si vacancies can be used to effectively engineer the work function.

Original languageBritish English
Pages (from-to)30371-30375
Number of pages5
JournalACS Omega
Issue number45
StatePublished - 16 Nov 2021


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