Gas Sensor device based on SnSe2 Monolayer: Ab-initio Modelling

Gas sensors are frequently used to identify hazardous and toxic gases and are essential to maintaining both the environments and human's quality of life. First-principle calculations are used to find the adsorption mechanism of monoxide gases on S
2
system. In order to prospect its capability to use like a gas sensor, we investigated the sensing of nitrogen based small gas molecules like NO, NO
2
and NH
3
on pristine SnSe2 monolayer in our work. According to the findings, these monolayer can be applied as a productive nominee in the field of gas sensing. Here, the structural models of all cases in adsorption are first modelled and developed in order to obtain the extent of sensing features of SnSe2 monolayer in the presence of gas molecules, and the structural and electronic characteristics are analyzed using density functional theory (DFT) method.