On the electronic structure of silicene on Ag substrate: strong hybridization effects

The electronic structure of the recently synthesised (3x3) reconstructed silicene on (4x4) Ag(111) is investigated by first-principles calculations. New states emerge due to the strong hybridization between silicene and Ag. Analyzing the nature and composition of these hybridized states, we show that i) it is possible to clearly distinguish them from states coming from the Dirac cone of free-standing silicene or from the sp-bands of bulk Ag and ii) assign their contribution to the description of the linearly dispersing band observed in photoemission. Furthermore, we show that silicene atoms contribute to the Fermi level, which leads to similar STM patterns as observed below or above the Fermi level. Our findings are crucial for the proper interpretation of experimental observations.Comment: 8 pages, 3 figures including supplementary materia

Weak topological insulators induced by the inter-layer coupling: A first-principles study of stacked Bi2TeI

Based on first-principles calculations, we predict Bi2TeI, a stoichiometric compound synthesized, to be a weak topological insulator (TI) in layered subvalent bismuth telluroiodides. Within a bulk energy gap of 80 meV, two Dirac-cone-like topological surface states exist on the side surface perpendicular to BiTeI layer plane. These Dirac cones are relatively isotropic due to the strong inter-layer coupling, distinguished from those of previously reported weak TI candidates. Moreover, with chemically stable cladding layers, the BiTeI-Bi2-BiTeI sandwiched structure is a robust quantum spin Hall system, which can be obtained by simply cleaving the bulk Bi2TeI.Comment: 4.5 pages, 4 figure

Topological Phase Transitions Induced by Disorder in Magnetically Doped (Bi, Sb)2_2Te3_3 Thin Films

We study disorder induced topological phase transitions in magnetically doped (Bi, Sb)$_2$Te$_3$ thin films, by using large scale transport simulations of the conductance through a disordered region coupled to reservoirs in the quantum spin Hall regime. Besides the disorder strength, the rich phase diagram also strongly depends on the magnetic exchange field, the Fermi level, and the initial topological state in the undoped and clean limit of the films. In an initially trivial system at non-zero exchange field, varying the disorder strength can induce a sequence of transitions from a normal insulating, to a quantum anomalous Hall, then a spin-Chern insulating, and finally an Anderson insulating state. While for a system with topology initially, a similar sequence, but only starting from the quantum anomalous Hall state, can be induced. Varying the Fermi level we find a similarly rich phase diagram, including transitions from the quantum anomalous Hall to the spin-Chern insulating state via a state that behaves as a mixture of a quantum anomalous Hall and a metallic state, akin to recent experimental reports

Large-gap quantum spin Hall insulators in tin films

The search of large-gap quantum spin Hall (QSH) insulators and effective approaches to tune QSH states is important for both fundamental and practical interests. Based on first-principles calculations we find two-dimensional tin films are QSH insulators with sizable bulk gaps of 0.3 eV, sufficiently large for practical applications at room temperature. These QSH states can be effectively tuned by chemical functionalization and by external strain. The mechanism for the QSH effect in this system is band inversion at the \Gamma point, similar to the case of HgTe quantum well. With surface doping of magnetic elements, the quantum anomalous Hall effect could also be realized

Visualizing topological edge states of single and double bilayer Bi supported on multibilayer Bi(111) films

Freestanding single-bilayer Bi(111) is a two-dimensional topological insulator with edge states propagating along its perimeter. Given the interlayer coupling experimentally, the topological nature of Bi(111) thin films and the impact of the supporting substrate on the topmost Bi bilayer are still under debate. Here, combined with scanning tunneling microscopy and first-principles calculations, we systematically study the electronic properties of Bi(111) thin films grown on a NbSe2 substrate. Two types of non-magnetic edge structures, i.e., a conventional zigzag edge and a 2x1 reconstructed edge, coexist alternately at the boundaries of single bilayer islands, the topological edge states of which exhibit remarkably different energy and spatial distributions. Prominent edge states are persistently visualized at the edges of both single and double bilayer Bi islands, regardless of the underlying thickness of Bi(111) thin films. We provide an explanation for the topological origin of the observed edge states that is verified with first-principles calculations. Our paper clarifies the long-standing controversy regarding the topology of Bi(111) thin films and reveals the tunability of topological edge states via edge modifications.Comment: 36 pages, 10 figure