Theoretical study of NO2, H2O, and CO2 gases adsorbed on SnO2-GeSe monolayer

Abstract

With the rapid development of the economy, the problem of gas pollution has attracted more and more attention. Therefore, the development of new gas sensing materials for gas pollution is particularly important. Based on the DFT method, the SnO2-GeSe monolayer was constructed. The gas-sensitive adsorption parameters of NO2, H2O, CO2 gas molecules, and the SnO2-GeSe monolayer were calculated and studied. The adsorption mechanism of the SnO2-GeSe monolayer with the above three gases was revealed from a microscopic point of view. The results showed that the SnO2-GeSe monolayer had good selectivity and obvious sensitivity to NO2, H2O, and CO2, and the sensitivity was H2O > NO2 > CO2. This study aims to lay a theoretical foundation for the preparation of SnO2-GeSe monolayer and provide new ideas and ways for the development of other gas sensors.