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...

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

“…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.…”

“…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.…”

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

“…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.…”

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

“…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.…”