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Gas sensing mechanism of H2S, NH3, NO2 and NO toxic gases on transition metaldichalcogenides based Janus MoSSe monolayers are investigated using the densityfunctional theory. The pristine and defect included MoSSe layers are consideredas a host material for adsorption study. Three types of defects (i) molybdenumvacancy, (ii) selenium vacancy, and (iii) sulfur/selenium vacancy are studiedto understand their impact on electronic properties and sensing of these gasmolecules. The formation energy is computed to predict the stability of thesedefects and noticed that selenium vacancy is the most stable among otherdefects. The adsorption of gas molecules is evaluated in terms of adsorptionenergy, vertical height, charge difference density, Bader charge analysis,electronic and magnetic properties. The maximum adsorption energy for H2S, NH3,NO2 and NO molecules on pristine Janus MoSSe monolayer are ~ -0.156eV,-0.203eV, -0.252eV, and -0.117eV, respectively. Selenium and sulfur/seleniumdefects significantly improve the sensing of the gas molecules. NO2 gasmolecule dissociates and forms oxygen doped NO adsorption in selenium andsulfur/selenium defect included MoSSe Janus monolayer. The adsorption energyvalues are ~ -3.360eV and -3.404eV for Se and S/Se defects included MoSSelayer, respectively. Further, the adsorption of NO2 molecule induced about1/mu/B magnetic moment. In contrast, NO molecule showed chemisorption on thesurface of the selenium and sulfur/selenium defect included Janus MoSSemonolayers, whereas H2S and NH3 molecules showed physisorption with theiradsorption energies in the range of -0.146 to -0.238 eV and -0.140 to -0.281eV, respectively. The adsorption of H2S, NH3, NO2 and NO molecule on thepristine and defected monolayers suggest that selenium and sulfur/seleniumvacancy defects are more prominent for NO2 and NO gas molecule adsorption.

MoSSe Janus monolayer as a promising two dimensional material for NO2 and NO gas sensor applications