Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations.

Abstract

We utilised first-principles computations based on density functional theory to investigate the optical and electronic properties of bilayer CdS before and after the adsorption of gas molecules. Initially, we examined four candidate adsorption sites to determine the best site for adsorbing CO, CO2, SO2, H2S, and SO. In order to achieve the optimal adsorption configurations, we analysed the adsorption energy, distance, and total charge. Our findings reveal that the CdS bilayer forms a unique connection between the O and Cd atoms, as well as the S and Cd atoms, which renders it sensitive to SO2, H2S, and SO through chemical adsorption, and CO and CO2 through strong physical adsorption. The adsorption of gas molecules enhances the optical properties of the CdS bilayer. Consequently, the CdS bilayer proves to be a highly efficient gas sensor for SO2, H2S, and SO gases.