Ab-initio modelling for gas sensor device: based on Y-doped SnS2 monolayer

Abstract

In this work, we have investigated the adsorption behavior of small gas molecules like CO, NO, CO 2 , NO 2 and NH 3 on Yttrium(Y) doped SnS 2 monolayer by employing density functional theory simulations. Y-doping effect on the physicochemical properties of the pure SnS 2 monolayer is first studied, then adsorption mechanism was analyzed by adsorption energy, charge transfer, structural properties, magnetic properties , electronic properties such as density of states, charge density and band structure. In addition, the transport properties are evaluated to propound the gas adsorption response of Yttrium (Y) doped -SnS 2 system on the device level. The result shows that all the gas molecules were strongly adsorbed on the Yttrium (Y) site of the Y-doped SnS 2 monolayer through formation of strong covalent bonds and Y- doped SnS 2 monolayers can be employed as a potential candidate for gas sensing applications. Here in, to evaluate the sensing capability, the molecular model of the adsorption systems was constructed, and density functional theory (DFT) was used to calculate the adsorption behavior of these gases. • Yttrium(Y) doped SnS 2 monolayer was investigated as gas sensor. using DFT calculation. • Doping of Y atom modulates the electronic behavior of SnS 2 monolayer from semi-conductor (1.64 eV) to metal. • The gas adsorption energy of all gases are in trend with the interaction distance and charge transfer. • Transport properties are evaluated for device level modeling of Y-doped SnS 2 system.