Issue 25, 2022

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

Abstract

With an inspiration of sensing toxic gases, this study is aimed at exploring the potential of a Janus MoSSe monolayer as a gas sensor. Here, we focused on the adsorption mechanism after the exposure to NH3, NO2, NO, HCN, CO2, CO, H2, H2S and SO2 on both the S and Se sites of MoSSe. We investigated the structural geometries and electronic, sensing and electron-transport properties before and after adsorption of the aforementioned gases by applying DFT calculations. The results revealed the higher binding strength of NO2/SO2 and NO on Se and S sites, respectively, among all the gas adsorptions on the MoSSe monolayer. Moreover, DOS revealed strong orbital contributions at EF, which confirmed the n/p-type semiconducting character for the NO/NO2 adsorbed MoSSe monolayer. Further, the specific work function alteration after the adsorption of NO2, SO2 and NO indicated that the MoSSe monolayer could be a potential candidate for Φ-type gas sensor at 300 K. Additionally, the higher electron transmission and prominent electrical response values of 76.4/56 μA and 82 μA suggested a maximum sensitivity of 98%/89% and 93% at a particular voltage for NO2/SO2 and NO on Se and S sites, respectively. Thus, our results promote surface selectivity, i.e. S or Se site, and better sensitivity with recycling potential could enable sensing application of the Janus MoSSe monolayer for toxic gases detection.

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

Supplementary files

Article information

Article type
Paper
Submitted
09 Apr 2022
Accepted
30 May 2022
First published
30 May 2022

Phys. Chem. Chem. Phys., 2022,24, 15292-15304

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

B. Babariya, D. Raval, S. K. Gupta and P. N. Gajjar, Phys. Chem. Chem. Phys., 2022, 24, 15292 DOI: 10.1039/D2CP01648F

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