Ab-initio modeling of Sc-doped SnS2 monolayer in context of field-effect transistor based gas sensor

Abstract

Scandium (Sc) doped SnS2 is proposed as a sensing material for detection of toxic gas molecules such as CO, NO, CO2, NO2, NH3, and H2S in this paper, based on first-principle study. The doping effect of scandium atom on the physicochemical parameters of pristine SnS2, as well as the adsorption mechanism, are examined first. The structural, electrical and magnetic properties are investigated by finding the density of states, charge density and band structure. A ball and stick model of adsorption systems has been developed, and the adsorption behaviour of these gases was computed using density functional theory to test the sensing capability. Due to strong covalent bonds formation the Sc-doped SnS2 monolayer displayed remarkable adsorption ability for all gas molecules, according to the findings. The charge-transfer behavior of Sc-doped SnS2 monolayer as a field-effect-transistor sensor is also investigated under applied electric fields.