The study of electronic structure and properties of silicene for gas sensor application

In this study, we investigated the adsorption of gas molecules (H₂S, CO) on pristine silicene using first principles calculation. The structure, electronic properties, and adsorption energy of H₂S,CO/silicene are discussed thoroughly. We found that the pristine silicenewith low buckling structure is the most stable as compared with planar and high buckling structures. Silicene was able to detect a gas molecule which can be observed according tothe density of states analysis. Though a gas molecule adsorbed weakly, the electronic properties of the low buckling pristine silicene changed from semi-metal (zero band gap) to semiconductor. The adsorption energy of H₂S and CO on silicene is 0.075 eV and 0.06 eV, respectively.