DFT study of the adsorption of C6H6 and C6H5OH molecules on stanene nanosheets: Applications to sensor devices.

Density functional theory calculations were performed to examine the interaction between large aromatic molecules such as benzene and phenol and stanene nanosheets. Before we consider the adsorption process, it is very necessary to optimize the atomic structure of the bare stanene and non-adsorbed benzene and phenol molecules. Our results showed that the benzene and phenol molecules are weakly physisorbed on the surface of stanene due to their lower binding energies at the surface. Phenol adsorption strength on the surface of stanene was found to be much stronger than the adsorption of benzene. Besides, the adsorption of benzene and phenol cannot make any considerable change in the electronic properties of stanene sheets. The electron density difference calculations also indicated that the electron density moves from the benzene molecule to the surface of stanene. The change densities were largely accumulated over the stanene sheet. Thus, stanene nanosheet can be suggested as a moderate host material for sensing benzene and phenol molecules. Image 1 • Benzene and phenol molecules are weakly physisorbed on the surface of stanene. • Phenol adsorption strength on the surface of stanene was found to be much stronger than the adsorption of benzene. • It is revealed that the WF of bare stanene nanosheet after adsorption aren't altered remarkably. [ABSTRACT FROM AUTHOR]