Selective and sensitive toxic gas-sensing mechanism in a 2D Janus MoSSe monolayer

Babariya, Bindiya; Raval, Dhara; Gupta, Sanjeev K.; Gajjar, P. N.

doi:10.1039/d2cp01648f

Cited by 27 publications

(10 citation statements)

References 68 publications

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“…The favorite feature of high sensitivity at relatively low operational voltage suggests that the penta-NiN 2 monolayer has a promising potential in the application of gas sensors. Note that the GGA-PBE functional may underestimate the energy gap of penta-NiN 2 monolayer and accordingly the operational voltage, though it is efficient and widely used in the literature for gas-sensing study. ,− Nevertheless, the predicted sensibilities should be reliable since it is determined by the properties of electrons in the valence and conduction bands as explained above.…”

Section: Resultsmentioning

confidence: 99%

“…The peak sensitivities for NO and NO 2 are higher than the maximum sensitivities 0.43 (0.93) and 0.48 (0.98), respectively, of borophene (Janus MoSSe monolayer). 64,65 In the meantime, the penta-NiN 2 monolayer has a much lower optimal operation voltage (0.5 V) than that of penta-graphene (3.9 V), which has comparable sensitivities of −0.9 and −0.88 for detecting NO and NO 2 gases, respectively. 39 The favorite feature of high sensitivity at relatively low operational voltage suggests that the penta-NiN 2 monolayer has a promising potential in the application of gas sensors.…”

Section: The Current−voltage (I−v) Curves Of Molecules On Penta-nin 2...mentioning

confidence: 99%

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Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Wang

2023

ACS Appl. Nano Mater.

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Penta-NiN 2 is a two-dimensional layered material with pentagonal atomic arrangement and has recently been manufactured in experiments (ACS Nano 2021, 15, 8, 13539). We study systematically the adsorption of CO, CO 2 , NO, NO 2 , NH 3 , and CH 4 on penta-NiN 2 nanosheet and its effects on electronic properties employing the first-principles method combined with the nonequilibrium Green's function. Excellent sensing performance of penta-NiN 2 is predicted for the NO x (x = 1, 2) molecules based on energetic, geometric, and electric analyses. The adsorption of NO and NO 2 gas molecules may convert penta-NiN 2 from a nonmagnetic semiconductor to magnetic metal. A current enhancement around 800% can be observed in penta-NiN 2 connected to a circuit after its adsorption of NO. The unique selectivity and sensitivity to adsorption suggest that penta-NiN 2 may become a widely used gas sensor for NO and NO 2 .

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Section: Resultsmentioning

confidence: 99%

Section: The Current−voltage (I−v) Curves Of Molecules On Penta-nin 2...mentioning

confidence: 99%

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Wang

2023

ACS Appl. Nano Mater.

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“…The Hellmann–Feynman forces up to 0.01 eV/Å is applied on each atom using the conjugate gradient (CG) algorithm. At first, we focused on stability of pristine MoSSe monolayer which is reported in previous study 34 . Also, we have confirmed stability of Pd/Pt decorated MoSSe monolayers in terms of binding strength using formation energy ( E f ) by the following relation where, , and stand for total computed energy of modified monolayer, pristine monolayer and isolated Pd/Pt atom, respectively.…”

Section: Computational Approachmentioning

confidence: 99%

Effect of Pd/Pt decoration on MoSSe monolayer for CH4 signature through surface adsorption mechanism

Babariya,

Gupta,

Gajjar

2023

Sci Rep

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Considering the current breakthrough in gas sensor technology, we have examined impact of CH4 in the vicinity of pristine MoSSe and Pd/Pt decorated MoSSe monolayers using first principles approach. The negative formation energies confirm structural stability of considered monolayers. The pristine MoSSe monolayer is semiconductor having 1.52 eV direct band gap. This value decreases in the presence of Pd/Pt adatom. Further, adsorption strength of CH4 to monolayers is validated by sensing parameters such as adsorption energy, recovery time, charge transfer and work function. Though we found maximum adsorption energies of − 0.674 and − 0.636 eV for adsorption on Se site of Pd/Pt decorated MoSSe monolayers, the overall sensing response also reveals high sensitivity for Se surface. However, both sites S and Se are favorable for CH4 adsorption. When CH4 is activated on Pd/Pt decorated monolayers, band gaps vary with marginal alterations and transform to direct type. Moreover, optical dielectric response alters strongly in the visible region after activation of CH4 on to Pd/Pt decorated MoSSe monolayers. This result identifies sensitivity response in the presence of methane which may detect CH4 gas easily in visible region. Generally, these interesting results of methane sensing study provoke Pd/Pt decorated MoSSe monolayers to be good sensing nano-device.

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“…5,6 In recent years, 2D transition metal dichalcogenides (TMDs) have become an emerging class of materials beyond graphene. [7][8][9] These materials are highly favorable for fundamental research on new physical properties and applications in nanoelectronics, nanophotonics, etc. Among various TMDs, molybdenum disulfide (MoS 2 ) has drawn considerable interest within the sensing domain due to its ability to detect diverse analytes at room temperature, favorable surface-to-volume ratio, and tunable semiconducting characteristics.…”

Section: Introductionmentioning

confidence: 99%

Realization of efficient and selective NO and NO₂ detection via surface functionalized h-B₂S₂ monolayer

Nath,

Sarma

2024

Phys. Chem. Chem. Phys.

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Selective and sensitive toxic gas-sensing mechanism in a 2D Janus MoSSe monolayer

Abstract: With an inspiration of sensing toxic gases, this paper aims to explore potential of Janus MoSSe monolayer as gas sensor. Here, we focused on adsorption mechanism after the exposure of...

Cited by 27 publications

References 68 publications

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Effect of Pd/Pt decoration on MoSSe monolayer for CH4 signature through surface adsorption mechanism

Realization of efficient and selective NO and NO₂ detection via surface functionalized h-B₂S₂ monolayer

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Selective and sensitive toxic gas-sensing mechanism in a 2D Janus MoSSe monolayer

Abstract: With an inspiration of sensing toxic gases, this paper aims to explore potential of Janus MoSSe monolayer as gas sensor. Here, we focused on adsorption mechanism after the exposure of...

Cited by 27 publications

References 68 publications

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN2 Layers: Implications for NO and NO2 Gas Sensors

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN2 Layers: Implications for NO and NO2 Gas Sensors

Effect of Pd/Pt decoration on MoSSe monolayer for CH4 signature through surface adsorption mechanism

Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayer

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Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Realization of efficient and selective NO and NO₂ detection via surface functionalized h-B₂S₂ monolayer