Open AccessInducing Half-Metallicity in Monolayer MoSi2N4
Author(s) -
A. K. Ray,
Shubham Tyagi,
Nirpendra Singh,
Udo Schwingenschlögl
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c03444
Subject(s) - spintronics , monolayer , metallicity , conduction band , fermi level , condensed matter physics , materials science , work function , enhanced data rates for gsm evolution , magnetic moment , work (physics) , nanotechnology , physics , ferromagnetism , layer (electronics) , thermodynamics , electron , nuclear physics , telecommunications , stars , astronomy , computer science
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.