Inducing Half-Metallicity in Monolayer MoSi2N4

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 languageEnglish (US)
JournalACS Omega
StatePublished - Nov 4 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-11-13
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). The authors gratefully acknowledge the KAUST supercomputing laboratory for computational resources.


Dive into the research topics of 'Inducing Half-Metallicity in Monolayer MoSi2N4'. Together they form a unique fingerprint.

Cite this