Tuning electronic and optical properties of bismuth monolayers by molecular adsorption

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