Inducing Half-Metallicity in Monolayer MoSi2N4

Avijeet Ray; Shubham Tyagi; Nirpendra Singh; Udo Schwingenschlögl

doi:10.1021/acsomega.1c03444

Inducing Half-Metallicity in Monolayer MoSi2N4

Avijeet Ray, Shubham Tyagi, Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

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 language	English (US)
Journal	ACS Omega
DOIs	https://doi.org/10.1021/acsomega.1c03444
State	Published - 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.

Access to Document

10.1021/acsomega.1c03444

https://repository.kaust.edu.sa/bitstream/10754/673337/1/acsomega.1c03444.pdf

Cite this

@article{2804eb4018da4773b4446c11aa9076bc,

title = "Inducing Half-Metallicity in Monolayer MoSi2N4",

abstract = "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.",

author = "Avijeet Ray and Shubham Tyagi and Nirpendra Singh and Udo Schwingenschl{\"o}gl",

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.",

year = "2021",

month = nov,

day = "4",

doi = "10.1021/acsomega.1c03444",

language = "English (US)",

journal = "ACS Omega",

issn = "2470-1343",

publisher = "American Chemical Society",

}

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 -

Inducing Half-Metallicity in Monolayer MoSi2N4

Abstract

Bibliographical note

Access to Document

Other files and links

Fingerprint

Cite this