Tuning electronic and optical properties of bismuth monolayers by molecular adsorption

We perform first-principles calculations of the electronic and dielectric properties of bismuthene functionalized with small ligands. Molecular dynamics simulations show that adsorption of these ligands are stable at 300K. We show by calculating the Z2 topological invariant that all functionalized structures have topological insulating (TI) behavior with a sizable energy band gap. All functional groups induce an electronic change enough to drastically modify the structural and electronic structure of bismuthene. Furthermore, our findings indicate that the dielectric properties exhibit a large anisotropy with the main absorption peak in the visible region.

Automated summary

First-principles calculations were performed on bismuthene functionalized with small ligands to study their electronic and dielectric properties, revealing topological insulating behavior in all functionalized structures. Additionally, the functional groups induced significant electronic changes and led to a main absorption peak in the visible region for the dielectric properties with large anisotropy.