Detecting Decompositions of Sulfur Hexafluoride Using MoS2 Monolayer as Gas Sensor

The adsorption and gas sensing properties of monolayer MoS 2 to five kinds of sulfur hexafluoride decompositions (SO 2 , SOF 2 , SO 2 F 2 , H 2 S, HF) were explored using the density functional theory combined with the nonequilibrium Green's function. The adsorption energy, electron transfer, c...

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Bibliographic Details
Published in:IEEE sensors journal 2019-01, Vol.19 (1), p.39-46
Main Authors: Chen, Dachang, Tang, Ju, Zhang, Xiaoxing, Li, Yi, Liu, Huijun
Format: Article
Language:English
Subjects:
Adsorption
Charge density
Charge transfer
Decomposition
Density functional theory
Electric potential
Electron transfer
Energy transmission
Gas detectors
Gas sensors
Gases
Hafnium
Hydrogen sulfide
Molybdenum
Molybdenum disulfide
Monolayers
MoS₂ monolayer
Negative conductance
non-equilibrium Green’s function
SF₆ decompositions
Spectrum analysis
Sulfur
Sulfur hexafluoride
transmission spectrum
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Summary:The adsorption and gas sensing properties of monolayer MoS 2 to five kinds of sulfur hexafluoride decompositions (SO 2 , SOF 2 , SO 2 F 2 , H 2 S, HF) were explored using the density functional theory combined with the nonequilibrium Green's function. The adsorption energy, electron transfer, charge density difference configurations, current-voltage (I-V) character using a two-electrode based device and transmission coefficient have been discussed. The results show that the adsorption of SO 2 brings the largest adsorption energy as well as electron transfer. According to the simulated device, the unique negative conductance phenomenon was found for SO 2 . The MoS 2 monolayer-based sensor has the highest response to SO 2 when the bias voltage is 1.2 V, reaching 7.74 and has the largest response to H 2 S when 1.8 V. The transmission spectrum analysis shows that after introducing different gas molecules, the transmission coefficient has different changes in different energy ranges. This paper can provide a theoretical basis for designing MoS 2 monolayer-based gas sensing device to detect the decompositions of sulfur hexafluoride or other specific gases.
ISSN:1530-437X
1558-1748
DOI:10.1109/JSEN.2018.2876637