Toxic Gas Sensor Device Based on CrS2 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 CrS2 system. In order to prospect its capability to use like a gas sensor, we investigated the sensing of monoxide gases CO, NO on pristine CrS2 monolayer in our work. We also investigated the consequences of doping of the Pt and Pd atom on the pristine CrS2 system. 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 CrS2 monolayer in the presence of gas molecules, and the doping effect of Pt and Pd atom on characteristics are analyzed using density functional theory (DFT) method.