TY - JOUR
T1 - Inducing Half-Metallicity in Monolayer MoSi2N4
AU - Ray, Avijeet
AU - Tyagi, Shubham
AU - Singh, Nirpendra
AU - Schwingenschlögl, Udo
N1 - Funding Information:
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.
Publisher Copyright:
© 2021 The Authors. Published by American Chemical Society.
PY - 2021/11/16
Y1 - 2021/11/16
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://www.scopus.com/inward/record.url?scp=85119066176&partnerID=8YFLogxK
U2 - 10.1021/acsomega.1c03444
DO - 10.1021/acsomega.1c03444
M3 - Article
AN - SCOPUS:85119066176
SN - 2470-1343
VL - 6
SP - 30371
EP - 30375
JO - ACS Omega
JF - ACS Omega
IS - 45
ER -