Structural, electronic and adsorption properties of monolayer 2H-MoS2 on graphene substrates: A computational study

Gregory Hartmann; Myungsuk Lee; Gyeong S. Hwang

doi:10.1016/j.inoche.2019.05.029

Structural, electronic and adsorption properties of monolayer 2H-MoS₂ on graphene substrates: A computational study

Gregory Hartmann, Myungsuk Lee, Gyeong S. Hwang

Chemical Engineering & Materials Science

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Two-dimensional molybdenum disulfide (MoS₂) is a prospective material for gas sensing applications. Charge transfer between adsorbed gas and monolayer MoS₂ is known to be a central mechanism responsible for the gas detection. This paper seeks to address the influence of underlying substrate, which is relatively less studied. The atomic and electronic structures and adsorption properties of monolayer 2H-MoS₂ in MoS₂/graphene heterostructures, with comparisons to the case of freestanding MoS₂, are investigated using first-principles density functional theory calculations. The effect of the underlying graphene layer on the adsorption of NH₃ and NO₂ on monolayer 2H-MoS₂ is found to be insignificant. However, our simulations demonstrate that monolayer MoS₂ can be significantly corrugated when it adheres to a rippled graphene substrate. This may result in a substantial modification of the MoS₂ electronic structure and thus exert influence on its gas sensing performance.

Original language	English
Pages (from-to)	135-138
Number of pages	4
Journal	Inorganic Chemistry Communications
Volume	106
DOIs	https://doi.org/10.1016/j.inoche.2019.05.029
State	Published - Aug 2019

Bibliographical note

Funding Information:
This work was supported by the Welch Foundation (No. F-1535 ). We would like to thank the Texas Advanced Computing Center for use of the Stampede supercomputing system (OCI-1134872).

Publisher Copyright:
© 2019 Elsevier B.V.

Keywords

First-principles density functional theory
MoS/graphene heterostructure
NH/NO adsorption
Surface corrugation
Two-dimensional material

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10.1016/j.inoche.2019.05.029

Cite this

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title = "Structural, electronic and adsorption properties of monolayer 2H-MoS2 on graphene substrates: A computational study",

abstract = "Two-dimensional molybdenum disulfide (MoS2) is a prospective material for gas sensing applications. Charge transfer between adsorbed gas and monolayer MoS2 is known to be a central mechanism responsible for the gas detection. This paper seeks to address the influence of underlying substrate, which is relatively less studied. The atomic and electronic structures and adsorption properties of monolayer 2H-MoS2 in MoS2/graphene heterostructures, with comparisons to the case of freestanding MoS2, are investigated using first-principles density functional theory calculations. The effect of the underlying graphene layer on the adsorption of NH3 and NO2 on monolayer 2H-MoS2 is found to be insignificant. However, our simulations demonstrate that monolayer MoS2 can be significantly corrugated when it adheres to a rippled graphene substrate. This may result in a substantial modification of the MoS2 electronic structure and thus exert influence on its gas sensing performance.",

keywords = "First-principles density functional theory, MoS/graphene heterostructure, NH/NO adsorption, Surface corrugation, Two-dimensional material",

author = "Gregory Hartmann and Myungsuk Lee and Hwang, {Gyeong S.}",

note = "Funding Information: This work was supported by the Welch Foundation (No. F-1535 ). We would like to thank the Texas Advanced Computing Center for use of the Stampede supercomputing system (OCI-1134872). Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

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doi = "10.1016/j.inoche.2019.05.029",

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T2 - A computational study

AU - Hartmann, Gregory

AU - Lee, Myungsuk

AU - Hwang, Gyeong S.

N1 - Funding Information: This work was supported by the Welch Foundation (No. F-1535 ). We would like to thank the Texas Advanced Computing Center for use of the Stampede supercomputing system (OCI-1134872). Publisher Copyright: © 2019 Elsevier B.V.

PY - 2019/8

Y1 - 2019/8

N2 - Two-dimensional molybdenum disulfide (MoS2) is a prospective material for gas sensing applications. Charge transfer between adsorbed gas and monolayer MoS2 is known to be a central mechanism responsible for the gas detection. This paper seeks to address the influence of underlying substrate, which is relatively less studied. The atomic and electronic structures and adsorption properties of monolayer 2H-MoS2 in MoS2/graphene heterostructures, with comparisons to the case of freestanding MoS2, are investigated using first-principles density functional theory calculations. The effect of the underlying graphene layer on the adsorption of NH3 and NO2 on monolayer 2H-MoS2 is found to be insignificant. However, our simulations demonstrate that monolayer MoS2 can be significantly corrugated when it adheres to a rippled graphene substrate. This may result in a substantial modification of the MoS2 electronic structure and thus exert influence on its gas sensing performance.

AB - Two-dimensional molybdenum disulfide (MoS2) is a prospective material for gas sensing applications. Charge transfer between adsorbed gas and monolayer MoS2 is known to be a central mechanism responsible for the gas detection. This paper seeks to address the influence of underlying substrate, which is relatively less studied. The atomic and electronic structures and adsorption properties of monolayer 2H-MoS2 in MoS2/graphene heterostructures, with comparisons to the case of freestanding MoS2, are investigated using first-principles density functional theory calculations. The effect of the underlying graphene layer on the adsorption of NH3 and NO2 on monolayer 2H-MoS2 is found to be insignificant. However, our simulations demonstrate that monolayer MoS2 can be significantly corrugated when it adheres to a rippled graphene substrate. This may result in a substantial modification of the MoS2 electronic structure and thus exert influence on its gas sensing performance.

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