Band structure engineering of NiS2 monolayer by transition metal doping

Abstract By using density functional theory calculations, we have studied the effects of V-, Cr-, Mn-, Fe- and Co-doped on the electronic and magnetic properties of the 1T-NiS2 monolayer. The results show that pure 1T-NiS2 monolayer is a non-magnetic semiconductor. Whereas depending on the species o...

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Autores principales:	H. Khalatbari, S. Izadi Vishkayi, M. Oskouian, H. Rahimpour Soleimani
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/48676ede7b2e4c14a17d6474019b4951
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spelling	oai:doaj.org-article:48676ede7b2e4c14a17d6474019b49512021-12-02T13:34:31ZBand structure engineering of NiS2 monolayer by transition metal doping10.1038/s41598-021-84967-32045-2322https://doaj.org/article/48676ede7b2e4c14a17d6474019b49512021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-84967-3https://doaj.org/toc/2045-2322Abstract By using density functional theory calculations, we have studied the effects of V-, Cr-, Mn-, Fe- and Co-doped on the electronic and magnetic properties of the 1T-NiS2 monolayer. The results show that pure 1T-NiS2 monolayer is a non-magnetic semiconductor. Whereas depending on the species of transition metal atom, the substituted 1T-NiS2 monolayer can become a magnetic semiconductor (Mn-doped), half-metal (V- and Fe-doped) and magnetic (Cr-doped) or non-magnetic (Co-doped) metal. The results indicate that the magnetism can be controlled by the doping of 3d transition metal atoms on the monolayer. In this paper, the engineering of the electric and magnetic properties of 1T-NiS2 monolayer is revealed. It is clear that it could have a promising application in new nanoelectronic and spintronic devices.H. KhalatbariS. Izadi VishkayiM. OskouianH. Rahimpour SoleimaniNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q H. Khalatbari S. Izadi Vishkayi M. Oskouian H. Rahimpour Soleimani Band structure engineering of NiS2 monolayer by transition metal doping
description	Abstract By using density functional theory calculations, we have studied the effects of V-, Cr-, Mn-, Fe- and Co-doped on the electronic and magnetic properties of the 1T-NiS2 monolayer. The results show that pure 1T-NiS2 monolayer is a non-magnetic semiconductor. Whereas depending on the species of transition metal atom, the substituted 1T-NiS2 monolayer can become a magnetic semiconductor (Mn-doped), half-metal (V- and Fe-doped) and magnetic (Cr-doped) or non-magnetic (Co-doped) metal. The results indicate that the magnetism can be controlled by the doping of 3d transition metal atoms on the monolayer. In this paper, the engineering of the electric and magnetic properties of 1T-NiS2 monolayer is revealed. It is clear that it could have a promising application in new nanoelectronic and spintronic devices.
format	article
author	H. Khalatbari S. Izadi Vishkayi M. Oskouian H. Rahimpour Soleimani
author_facet	H. Khalatbari S. Izadi Vishkayi M. Oskouian H. Rahimpour Soleimani
author_sort	H. Khalatbari
title	Band structure engineering of NiS2 monolayer by transition metal doping
title_short	Band structure engineering of NiS2 monolayer by transition metal doping
title_full	Band structure engineering of NiS2 monolayer by transition metal doping
title_fullStr	Band structure engineering of NiS2 monolayer by transition metal doping
title_full_unstemmed	Band structure engineering of NiS2 monolayer by transition metal doping
title_sort	band structure engineering of nis2 monolayer by transition metal doping
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/48676ede7b2e4c14a17d6474019b4951
work_keys_str_mv	AT hkhalatbari bandstructureengineeringofnis2monolayerbytransitionmetaldoping AT sizadivishkayi bandstructureengineeringofnis2monolayerbytransitionmetaldoping AT moskouian bandstructureengineeringofnis2monolayerbytransitionmetaldoping AT hrahimpoursoleimani bandstructureengineeringofnis2monolayerbytransitionmetaldoping
_version_	1718392791697981440

Band structure engineering of NiS2 monolayer by transition metal doping

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