Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory

Computational research based on the Density Functional Theory (DFT) has been performed to explore the electronic structure of monolayer material Transition Metal Dichalcogenides (TMDCs) Molybdenum Dichalcogenides MoXY (X; Y = S; Se) in the first Brillouin zone by breaking its mirror symmetry due to...

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Autores principales:	Salsabila Amanda Putri, Edi Suharyadi, Moh. Adhib Ulil Absor
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2021
Materias:	tmdcs spin-splitting polarity dft rashba strain Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/92790fa559f5454eaf598973b8df9c04
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spelling	oai:doaj.org-article:92790fa559f5454eaf598973b8df9c042021-12-02T18:25:31ZPolarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory1411-94202460-157810.22146/ijc.57949https://doaj.org/article/92790fa559f5454eaf598973b8df9c042021-02-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/57949https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Computational research based on the Density Functional Theory (DFT) has been performed to explore the electronic structure of monolayer material Transition Metal Dichalcogenides (TMDCs) Molybdenum Dichalcogenides MoXY (X; Y = S; Se) in the first Brillouin zone by breaking its mirror symmetry due to the polarity effect. Our study discovered that Rashba spin-splitting could be identified around the Γ point by proposing the polarity effect on the system. Moreover, the anisotropic characteristic of Rashba spin-splitting in this system can be explicitly analyzed by using perturbation theory and the third-order symmetry group analysis. By performing the spin textures analysis, this research also recognizes the in-plane direction of spin textures. The tunable characteristic of the Rashba parameter of this monolayer polar MoSSe system under the strain effects control exhibits its potential to be the candidate of semiconductor material for the Spin Field Effect Transistor (SFET) device.Salsabila Amanda PutriEdi SuharyadiMoh. Adhib Ulil AbsorDepartment of Chemistry, Universitas Gadjah Madaarticletmdcsspin-splittingpolaritydftrashbastrainChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 21, Iss 3, Pp 598-608 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	tmdcs spin-splitting polarity dft rashba strain Chemistry QD1-999
spellingShingle	tmdcs spin-splitting polarity dft rashba strain Chemistry QD1-999 Salsabila Amanda Putri Edi Suharyadi Moh. Adhib Ulil Absor Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory
description	Computational research based on the Density Functional Theory (DFT) has been performed to explore the electronic structure of monolayer material Transition Metal Dichalcogenides (TMDCs) Molybdenum Dichalcogenides MoXY (X; Y = S; Se) in the first Brillouin zone by breaking its mirror symmetry due to the polarity effect. Our study discovered that Rashba spin-splitting could be identified around the Γ point by proposing the polarity effect on the system. Moreover, the anisotropic characteristic of Rashba spin-splitting in this system can be explicitly analyzed by using perturbation theory and the third-order symmetry group analysis. By performing the spin textures analysis, this research also recognizes the in-plane direction of spin textures. The tunable characteristic of the Rashba parameter of this monolayer polar MoSSe system under the strain effects control exhibits its potential to be the candidate of semiconductor material for the Spin Field Effect Transistor (SFET) device.
format	article
author	Salsabila Amanda Putri Edi Suharyadi Moh. Adhib Ulil Absor
author_facet	Salsabila Amanda Putri Edi Suharyadi Moh. Adhib Ulil Absor
author_sort	Salsabila Amanda Putri
title	Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory
title_short	Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory
title_full	Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory
title_fullStr	Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory
title_full_unstemmed	Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory
title_sort	polarity effect on the electronic structure of molybdenum dichalcogenides moxy (x, y = s, se): a computational study based on density-functional theory
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2021
url	https://doaj.org/article/92790fa559f5454eaf598973b8df9c04
work_keys_str_mv	AT salsabilaamandaputri polarityeffectontheelectronicstructureofmolybdenumdichalcogenidesmoxyxysseacomputationalstudybasedondensityfunctionaltheory AT edisuharyadi polarityeffectontheelectronicstructureofmolybdenumdichalcogenidesmoxyxysseacomputationalstudybasedondensityfunctionaltheory AT mohadhibulilabsor polarityeffectontheelectronicstructureofmolybdenumdichalcogenidesmoxyxysseacomputationalstudybasedondensityfunctionaltheory
_version_	1718378052461789184

Polarity Effect on the Electronic Structure of Molybdenum Dichalcogenides MoXY (X, Y = S, Se): A Computational Study Based on Density-Functional Theory

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