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Chemical functionalization, electronic and dielectric properties of hybrid organic-tin layers

Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the ligands are chemisorbed on stanene and some of the groups can open a band gap in the originally metallic statene. Furthermore many-body GW calculations demonstrate that the dielectric properties of bare and ligand adsorbed stanene have a large anisotropy. Our findings of a finite gap opens a path for rational theoretical design of functionalized two-dimensional stanene.