Inducing Half-Metallicity in Monolayer MoSi(2)N(4)

[Image: see text] 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 environmen...

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Autores principales: Ray, Avijeet, Tyagi, Shubham, Singh, Nirpendra, Schwingenschlögl, Udo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8600515/
https://www.ncbi.nlm.nih.gov/pubmed/34805668
http://dx.doi.org/10.1021/acsomega.1c03444
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author Ray, Avijeet
Tyagi, Shubham
Singh, Nirpendra
Schwingenschlögl, Udo
author_facet Ray, Avijeet
Tyagi, Shubham
Singh, Nirpendra
Schwingenschlögl, Udo
author_sort Ray, Avijeet
collection PubMed
description [Image: see text] 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.
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spelling pubmed-86005152021-11-19 Inducing Half-Metallicity in Monolayer MoSi(2)N(4) Ray, Avijeet Tyagi, Shubham Singh, Nirpendra Schwingenschlögl, Udo ACS Omega [Image: see text] 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. American Chemical Society 2021-11-04 /pmc/articles/PMC8600515/ /pubmed/34805668 http://dx.doi.org/10.1021/acsomega.1c03444 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Ray, Avijeet
Tyagi, Shubham
Singh, Nirpendra
Schwingenschlögl, Udo
Inducing Half-Metallicity in Monolayer MoSi(2)N(4)
title Inducing Half-Metallicity in Monolayer MoSi(2)N(4)
title_full Inducing Half-Metallicity in Monolayer MoSi(2)N(4)
title_fullStr Inducing Half-Metallicity in Monolayer MoSi(2)N(4)
title_full_unstemmed Inducing Half-Metallicity in Monolayer MoSi(2)N(4)
title_short Inducing Half-Metallicity in Monolayer MoSi(2)N(4)
title_sort inducing half-metallicity in monolayer mosi(2)n(4)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8600515/
https://www.ncbi.nlm.nih.gov/pubmed/34805668
http://dx.doi.org/10.1021/acsomega.1c03444
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