Gas Sensor device based on Pt-doped SnS2 Monolayer: Ab-initio Modelling

Gas sensors are widely used in the detection of toxic and harmful gases and play a vital role to preserve the quality of human life and environment. By performing the first-principle calculations, the adsorption behavior of nitrogen-based gases on substitutional doping of Platinum (Pt) atom on S-vacancy defective SnS2 system is investigated. In our work, we have explored the adsorption of nitrogen based small gas molecules like NO, NO2 and NH3 on Pt-doped SnS2 monolayer to exploit its potential to use as gas sensor. The results revealed that Pt-SnS2 monolayer can be employed as an efficient candidate in the gas sensing application. Here in, to get the measure of sensing properties of Pt-doped SnS2 monolayer under the presence of gas molecules, first the molecular model of all the adsorption cases are modeled and optimized, and then the properties are analyzed based on density functional theory (DFT) calculations.