Exploring penta-ZnS2 monolayer as potential gas sensor for toxic gases based on first principles

Abstract To gain a deeper understanding of the application of ZnS2 monolayer in gas sensors, this paper predicts the electronic properties and gas sensing performance of CO, CH4, Cl2, H2S, NO and NH3 gas molecules adsorbed on ZnS2 monolayer based on first principles research. The results show that ZnS2 is sensitive to CO, Cl2, H2S, NO and NH3 by chemisorption and to CH4 by strong physisorption. The adsorption of gases effectively changes the electronic properties and gas sensing properties on ZnS_2, and the bandgap of the adsorbed system changes significantly compared with the intrinsic ZnS_2, and the characteristics of the work function can effectively distinguish various gases. Our calculations are of great significance for exploring the sensing applications of ZnS2 monolayer as a new member of the gas sensor family, and we expect that this work will provide new perspectives and theoretical foundations for the possible applications of ZnS2 monolayer in the sensing and processing of CO, CH4, Cl2, H2S, NO and NH3 gases.