Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers

Abstract Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct...

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Autores principales:	Sabyasachi Tiwari, Maarten L. Van de Put, Bart Sorée, William G. Vandenberghe
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/b3edcc3941274073888285798e052c3e
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spelling	oai:doaj.org-article:b3edcc3941274073888285798e052c3e2021-12-02T17:15:58ZMagnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers10.1038/s41699-021-00233-02397-7132https://doaj.org/article/b3edcc3941274073888285798e052c3e2021-05-01T00:00:00Zhttps://doi.org/10.1038/s41699-021-00233-0https://doaj.org/toc/2397-7132Abstract Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X–Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16–18% atomic substitution.Sabyasachi TiwariMaarten L. Van de PutBart SoréeWilliam G. VandenbergheNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492ChemistryQD1-999ENnpj 2D Materials and Applications, Vol 5, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999 Sabyasachi Tiwari Maarten L. Van de Put Bart Sorée William G. Vandenberghe Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
description	Abstract Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X–Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16–18% atomic substitution.
format	article
author	Sabyasachi Tiwari Maarten L. Van de Put Bart Sorée William G. Vandenberghe
author_facet	Sabyasachi Tiwari Maarten L. Van de Put Bart Sorée William G. Vandenberghe
author_sort	Sabyasachi Tiwari
title	Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
title_short	Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
title_full	Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
title_fullStr	Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
title_full_unstemmed	Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
title_sort	magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b3edcc3941274073888285798e052c3e
work_keys_str_mv	AT sabyasachitiwari magneticorderandcriticaltemperatureofsubstitutionallydopedtransitionmetaldichalcogenidemonolayers AT maartenlvandeput magneticorderandcriticaltemperatureofsubstitutionallydopedtransitionmetaldichalcogenidemonolayers AT bartsoree magneticorderandcriticaltemperatureofsubstitutionallydopedtransitionmetaldichalcogenidemonolayers AT williamgvandenberghe magneticorderandcriticaltemperatureofsubstitutionallydopedtransitionmetaldichalcogenidemonolayers
_version_	1718381222415040512

Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers

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