TY - JOUR
T1 - Structural, electronic and adsorption properties of monolayer 2H-MoS2 on graphene substrates
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.
KW - First-principles density functional theory
KW - MoS/graphene heterostructure
KW - NH/NO adsorption
KW - Surface corrugation
KW - Two-dimensional material
UR - http://www.scopus.com/inward/record.url?scp=85066801087&partnerID=8YFLogxK
U2 - 10.1016/j.inoche.2019.05.029
DO - 10.1016/j.inoche.2019.05.029
M3 - Article
AN - SCOPUS:85066801087
SN - 1387-7003
VL - 106
SP - 135
EP - 138
JO - Inorganic Chemistry Communications
JF - Inorganic Chemistry Communications
ER -