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

TL;DR

This study uses density functional theory to explore how defected Janus MoSSe monolayers can effectively adsorb toxic gases like NO2 and NO, highlighting their potential as advanced 2D gas sensors.

Contribution

It provides detailed insights into how specific vacancies in MoSSe monolayers enhance gas adsorption, especially for NO2 and NO, which was not previously characterized.

Findings

Selenium vacancies are the most stable defects.

Defects significantly increase adsorption energies for NO2 and NO.

NO2 dissociates and forms oxygen-doped NO on defected layers.

Abstract

Gas sensing mechanism of H2S, NH3, NO2 and NO toxic gases on transition metal dichalcogenides based Janus MoSSe monolayers are investigated using the density functional theory. The pristine and defect included MoSSe layers are considered as a host material for adsorption study. Three types of defects (i) molybdenum vacancy, (ii) selenium vacancy, and (iii) sulfur/selenium vacancy are studied to understand their impact on electronic properties and sensing of these gas molecules. The formation energy is computed to predict the stability of these defects and noticed that selenium vacancy is the most stable among other defects. The adsorption of gas molecules is evaluated in terms of adsorption energy, 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/selenium defects significantly improve the sensing of the gas molecules. NO2 gas molecule dissociates and forms oxygen doped NO adsorption in selenium and sulfur/selenium defect included MoSSe Janus monolayer. The adsorption energy values are ~ -3.360eV and -3.404eV for Se and S/Se defects included MoSSe layer, respectively. Further, the adsorption of NO2 molecule induced about 1/mu/B magnetic moment. In contrast, NO molecule showed chemisorption on the surface of the selenium and sulfur/selenium defect included Janus MoSSe monolayers, whereas H2S and NH3 molecules showed physisorption with their adsorption energies in the range of -0.146 to -0.238 eV and -0.140 to -0.281 eV, respectively. The adsorption of H2S, NH3, NO2 and NO molecule on the pristine and defected monolayers suggest that selenium and sulfur/selenium vacancy defects are more prominent for NO2 and NO gas molecule adsorption.