Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study

Abstract A variety of theoretical and experimental works have reported several potential applications of MoS2 monolayer based heterostructures (HSs) such as light emitting diodes, photodetectors and field effect transistors etc. In the present work, we have theoretically performed as a model case st...

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Autores principales:	Amreen Bano, N. K. Gaur
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/6d376c57c38248c88f66f6617a100090
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spelling	oai:doaj.org-article:6d376c57c38248c88f66f6617a1000902021-12-02T15:07:49ZInterfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study10.1038/s41598-017-18984-62045-2322https://doaj.org/article/6d376c57c38248c88f66f6617a1000902018-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-18984-6https://doaj.org/toc/2045-2322Abstract A variety of theoretical and experimental works have reported several potential applications of MoS2 monolayer based heterostructures (HSs) such as light emitting diodes, photodetectors and field effect transistors etc. In the present work, we have theoretically performed as a model case study, MoS2 monolayer deposited over insulating SrTiO3 (001) to study the band alignment at TiO2 termination. The interfacial characteristics are found to be highly dependent on the interface termination. With an insulating oxide material, a significant band gap (0.85eV) is found in MoS2/TiO2 interface heterostructure (HS). A unique electronic band profile with an indirect band gap (0.67eV) is observed in MoS2 monolayer when confined in a cubic environment of SrTiO3 (STO). Adsorption analysis showed the chemisorption of MoS2 on the surface of STO substrate with TiO2 termination which is justified by the charge density calculations that shows the existence of covalent bonding at the interface. The fabrication of HS of such materials paves the path for developing the unprecedented 2D materials with exciting properties such as semiconducting devices, thermoelectric and optoelectronic applications.Amreen BanoN. K. GaurNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-8 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Amreen Bano N. K. Gaur Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study
description	Abstract A variety of theoretical and experimental works have reported several potential applications of MoS2 monolayer based heterostructures (HSs) such as light emitting diodes, photodetectors and field effect transistors etc. In the present work, we have theoretically performed as a model case study, MoS2 monolayer deposited over insulating SrTiO3 (001) to study the band alignment at TiO2 termination. The interfacial characteristics are found to be highly dependent on the interface termination. With an insulating oxide material, a significant band gap (0.85eV) is found in MoS2/TiO2 interface heterostructure (HS). A unique electronic band profile with an indirect band gap (0.67eV) is observed in MoS2 monolayer when confined in a cubic environment of SrTiO3 (STO). Adsorption analysis showed the chemisorption of MoS2 on the surface of STO substrate with TiO2 termination which is justified by the charge density calculations that shows the existence of covalent bonding at the interface. The fabrication of HS of such materials paves the path for developing the unprecedented 2D materials with exciting properties such as semiconducting devices, thermoelectric and optoelectronic applications.
format	article
author	Amreen Bano N. K. Gaur
author_facet	Amreen Bano N. K. Gaur
author_sort	Amreen Bano
title	Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study
title_short	Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study
title_full	Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study
title_fullStr	Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study
title_full_unstemmed	Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study
title_sort	interfacial coupling effect on electron transport in mos2/srtio3 heterostructure: an ab-initio study
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/6d376c57c38248c88f66f6617a100090
work_keys_str_mv	AT amreenbano interfacialcouplingeffectonelectrontransportinmos2srtio3heterostructureanabinitiostudy AT nkgaur interfacialcouplingeffectonelectrontransportinmos2srtio3heterostructureanabinitiostudy
_version_	1718388392749694976

Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study

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