Li Chen

We investigated the behavior of edge states in two-dimensional bilayered Bi nanoribbons by atom adsorption based on the density functional method. We found that for a clean Bi zigzag ribbon the penetration depth of well-localized edge states is a function of the momentum-space width of the edge-state dispersion. Depending on the density of adsorbed H, Br and I atoms, respectively, the edge state can be changed from localized within a very narrow region to delocalized over the whole region in real space. Changes in atomic and electronic structures and topological insulator properties associated with the atomic adsorption on the edges of zigzag bilayer nanoribbon (ZBNR) are discussed. Our work suggests that ZBNR could be a possible candidate for nanoelectronic devices under some special conditions.

Based on first-principles and tight-binding calculations, we report that the topological edge states of zigzag Bi(111) nanoribbon can be significantly tuned by H edge adsorption. The Fermi velocity is increased by 1 order of magnitude, as the Dirac point is moved from the Brillouin zone boundary to the Brillouin zone center, and the real-space distribution of Dirac states are made twice more delocalized. These intriguing changes are explained by an orbital filtering effect of edge H atoms, which pushes certain components of the p orbital of edge Bi atoms out of the band gap regime that reshapes the topological edge states. In addition, the spin texture of the Dirac states is also modified, which is described by introducing an effective Hamiltonian. Our findings not only are of fundamental interest but also have practical implications in potential applications of topological insulators.

We study how the electronic structure of the Sb₂Te₃ thin films on graphene changes with intrinsic defects and substrate transfer doping using first-principles calculations. We find that for freestanding Sb₂Te₃ thin films without defects band gap decreases with increasing film thickness, and that the behavior of three-dimensional topological insulators does not appear up to seven quintuple layers. The orbital degeneracy is broken by defects and substrate transfer doping, leading to the Rashba effect and a reduced band gap. By decreasing the defect ratio of Sb vacancies (V_Sb) as the primary source of p-type conductivity and increasing that of Te-on-Sb antisites (Te_Sb) as the primary source of n-type conductivity, coupled with a transfer doping using a graphene substrate, the energy band of Sb₂Te₃ thin films can be tuned from the p-type to the n-type. Differences in the local defects of Sb₂Te₃ can result in variations in the work function and intrinsic defects have a stronger effect on the work function than the graphene substrate.