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

Abstract

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.