TY - JOUR
T1 - Inducing Half-Metallicity in Monolayer MoSi2N4
AU - Ray, Avijeet
AU - Tyagi, Shubham
AU - Singh, Nirpendra
AU - Schwingenschlögl, Udo
N1 - 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.
PY - 2021/11/4
Y1 - 2021/11/4
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/673337
UR - https://pubs.acs.org/doi/10.1021/acsomega.1c03444
U2 - 10.1021/acsomega.1c03444
DO - 10.1021/acsomega.1c03444
M3 - Article
C2 - 34805668
SN - 2470-1343
JO - ACS Omega
JF - ACS Omega
ER -