Adsorption of gas molecules on the defective stanene nanosheets with single vacancy: A DFT study

Abstract Using the first-principles calculations, we have systematically examined the adsorption of gas molecules on the pristine and vacancy defective stanene monolayers. The adsorption of gas molecules on the defective monolayers is much stronger than that on the perfect ones, indicating the suitability of defective stanene nanosheets for adsorption processes. The large adsorption energies for SO2 and SO3 adsorbed complexes indicate the strong reactivity of stanene systems with adsorbed gas molecules, leading to the formation of multiple contacting points at the interface. The formation energies for the defective stanene systems were calculated. Our results indicated that the single vacancy defective stanene monolayers are thermodynamically stable, and can be used as effective gas sensors. The charge density difference calculations indicate that the electronic densities were largely accumulated between the atoms interacting with each other. This strong chemical interaction was also evidenced by the large overlaps of the density of states between the interacting atoms. The band structure calculations reveal the semiconductor features for defective stanene monolayers with adsorbed gas molecules. Our obtained results would be useful to search for promising gas sensor devices based on vacancy defective stanene monolayers.