First‐principles Study of SO2 and NO Gas Sensors Based on SnTe Monolayer

Abstract

AbstractThe structural and electronic properties of SnTe monolayer after the adsorption of gas molecules (CH4, CO2, NH3, CO, H2S, NO, SO2, NO2 and Cl2) were investigated by first‐principles calculations based on density functional theory (DFT). The results showed that SO2, NO, NO2 and Cl2 were chemisorbed on SnTe monolayer with strong adsorption energies. In addition, because of the high sensitivity of the adsorption of SO2 and NO gases on SnTe monolayer, the bandgap of the developed system changed significantly, with a reduction of 22.88 % and 71.65 %, respectively. The results indicate that SnTe monolayer has highly sensitive SO2 and NO gas detection capability, especially for NO. And it can act as a disposable gas sensor or metal‐free catalyst for the detection and catalysis of pollution gases, such as NO2 and Cl2.