MoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study

Abstract We have performed the density functional theory calculations on heterostructure (HS) of MoS 2 and MoB 2 monolayers. The aim of this study is to assess the influence of MoB 2 on electron transport of adjacent MoS 2 layer. In present investigation we predict that the electronic properties of...

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Autores principales:	Amreen Bano, Devendra K. Pandey, Anchit Modi, N. K. Gaur
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Monolayer MoS2 Charge Density Calculations Seebeck Coefficient Partial Density Of States (PDoS) Family Layer Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c38123acfaff4c38a8c626f548682791
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spelling	oai:doaj.org-article:c38123acfaff4c38a8c626f5486827912021-12-02T15:09:11ZMoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study10.1038/s41598-018-32850-z2045-2322https://doaj.org/article/c38123acfaff4c38a8c626f5486827912018-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-32850-zhttps://doaj.org/toc/2045-2322Abstract We have performed the density functional theory calculations on heterostructure (HS) of MoS 2 and MoB 2 monolayers. The aim of this study is to assess the influence of MoB 2 on electron transport of adjacent MoS 2 layer. In present investigation we predict that the electronic properties of MoS 2 monolayer is influenced by 4d-states of Mo in MoB 2 monolayer. Whereas, the B atoms of MoB 2 and S atoms of MoS 2 exhibit overlapping of intermediate atomic orbitals thereby collectively construct the interfacial electronic structure observed to be metallic in nature. From charge density calculations, we have also determine that the charge transfer is taking place at the interface via B-2p and S-3p states. The bonds at the interface are found to be metallic which is also confirmed by adsorption analysis. Thermoelectric performance of this HS is found be in good agreement with available literature. Low Seebeck coefficient and high electrical conductivity further confirms the existence of metallic state of the HS.Amreen BanoDevendra K. PandeyAnchit ModiN. K. GaurNature PortfolioarticleMonolayer MoS2Charge Density CalculationsSeebeck CoefficientPartial Density Of States (PDoS)Family LayerMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-11 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Monolayer MoS2 Charge Density Calculations Seebeck Coefficient Partial Density Of States (PDoS) Family Layer Medicine R Science Q
spellingShingle	Monolayer MoS2 Charge Density Calculations Seebeck Coefficient Partial Density Of States (PDoS) Family Layer Medicine R Science Q Amreen Bano Devendra K. Pandey Anchit Modi N. K. Gaur MoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study
description	Abstract We have performed the density functional theory calculations on heterostructure (HS) of MoS 2 and MoB 2 monolayers. The aim of this study is to assess the influence of MoB 2 on electron transport of adjacent MoS 2 layer. In present investigation we predict that the electronic properties of MoS 2 monolayer is influenced by 4d-states of Mo in MoB 2 monolayer. Whereas, the B atoms of MoB 2 and S atoms of MoS 2 exhibit overlapping of intermediate atomic orbitals thereby collectively construct the interfacial electronic structure observed to be metallic in nature. From charge density calculations, we have also determine that the charge transfer is taking place at the interface via B-2p and S-3p states. The bonds at the interface are found to be metallic which is also confirmed by adsorption analysis. Thermoelectric performance of this HS is found be in good agreement with available literature. Low Seebeck coefficient and high electrical conductivity further confirms the existence of metallic state of the HS.
format	article
author	Amreen Bano Devendra K. Pandey Anchit Modi N. K. Gaur
author_facet	Amreen Bano Devendra K. Pandey Anchit Modi N. K. Gaur
author_sort	Amreen Bano
title	MoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study
title_short	MoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study
title_full	MoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study
title_fullStr	MoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study
title_full_unstemmed	MoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study
title_sort	mob 2 driven metallic behavior and interfacial charge transport mechanism in mos 2/mob 2 heterostructure: a first-principles study
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/c38123acfaff4c38a8c626f548682791
work_keys_str_mv	AT amreenbano mob2drivenmetallicbehaviorandinterfacialchargetransportmechanisminmos2mob2heterostructureafirstprinciplesstudy AT devendrakpandey mob2drivenmetallicbehaviorandinterfacialchargetransportmechanisminmos2mob2heterostructureafirstprinciplesstudy AT anchitmodi mob2drivenmetallicbehaviorandinterfacialchargetransportmechanisminmos2mob2heterostructureafirstprinciplesstudy AT nkgaur mob2drivenmetallicbehaviorandinterfacialchargetransportmechanisminmos2mob2heterostructureafirstprinciplesstudy
_version_	1718387900132884480

MoB 2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS 2/MoB 2 Heterostructure: A First-Principles Study

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