First principles prediction of novel quantum topological insulator state in two-dimensional XMg2Bi2(X=Eu/Yb).

Topological insulator (TIs), a novel quantum state of materials, has a lot of significance in the development of low-power electronic equipments as the conducting edge states display exceptional endurance against back-scattering. The absence of suitable materials with high fabrication feasibility and significant nontrivial bandgap, is now the biggest hurdle in their potential applications in devices. Here, we illustrate using first principles density functional calculations that the quintuplet layers of EuMg2Bi2and YbMg2Bi2crystals are potential two-dimensional TIs with a sizeable nontrivial gaps of 72 meV and 147 meV respectively. Dynamical stability of these quintuplet layers of EuMg2Bi2and YbMg2Bi2is confirmed by our phonon calculations. The weakly coupled layered structure of parent compounds makes it possible for simple exfoliation from a three-dimensional structure. We observed gapless edge states inside the bulk band gap in both the systems which indicate their TI nature. Further, we observed the anomalous and spin Hall conductivities to be quantized in two dimensional EuMg2Bi2and YbMg2Bi2respectively. Our findings predict two viable candidate materials as two dimensional quantum TIs which can be explored by future experimental investigations and possible applications of quantized spin and anomalous Hall conductance in spintronics.

Characterization of the Edge States in Colloidal Bi2Se3 Platelets.

The remarkable development of colloidal nanocrystals with controlled dimensions and surface chemistry has resulted in vast optoelectronic applications. But can they also form a platform for quantum materials, in which electronic coherence is key? Here, we use colloidal, two-dimensional Bi2Se3 crystals, with precise and uniform thickness and finite lateral dimensions in the 100 nm range, to study the evolution of a topological insulator from three to two dimensions. For a thickness of 4-6 quintuple layers, scanning tunneling spectroscopy shows an 8 nm wide, nonscattering state encircling the platelet. We discuss the nature of this edge state with a low-energy continuum model and ab initio GW-Tight Binding theory. Our results also provide an indication of the maximum density of such states on a device.

A Gate-Tunable Ambipolar Quantum Phase Transition in a Topological Excitonic Insulator.

Coulomb interactions among electrons and holes in 2D semimetals with overlapping valence and conduction bands can give rise to a correlated insulating ground state via exciton formation and condensation. One candidate material in which such excitonic state uniquely combines with non-trivial band topology are atomic monolayers of tungsten ditelluride (WTe2 ), in which a 2D topological excitonic insulator (2D TEI) forms. However, the detailed mechanism of the 2D bulk gap formation in WTe2 , in particular with regard to the role of Coulomb interactions, has remained a subject of ongoing debate. Here, it shows that WTe2 is susceptible to a gate-tunable quantum phase transition, evident from an abrupt collapse of its 2D bulk energy gap upon ambipolar field-effect doping. Such gate tunability of a 2D TEI, into either n- and p-type semimetals, promises novel handles of control over non-trivial 2D superconductivity with excitonic pairing.

Emerging Nontrivial Topology in Ultrathin Films of Rare-Earth Pnictides.

Thin films of rare-earth monopnictide (RE-V) semimetals are expected to turn into semiconductors due to quantum confinement effects (QCE), lifting the overlap between electron pockets at Brillouin zone edges (X) and hole pockets at the zone center (Γ). Instead, using LaSb as an example, we find the emergence of the quantum spin Hall (QSH) insulator phase in (001)-oriented films as the thickness is reduced to 7, 5, or 3 monolayers (MLs). This is attributed to a strong QCE on the in-plane electron pockets and the lack of quantum confinement on the out-of-plane pocket projected onto the zone center, resulting in a band inversion. Spin-orbit coupling (SOC) opens a sizable nontrivial gap in the band structure of ultrathin films. Such effect is anticipated to be general in rare-earth monopnictides and may lead to interesting phenomena when coupled with the 4f magnetic moments present in other members of this family of materials.

Majorana corner states in an attractive quantum spin Hall insulator with opposite in-plane Zeeman energy at two sublattice sites.

Higher-order topological superconductors and superfluids (SFs) host lower-dimensional Majorana corner and hinge states since novel topology exhibitions on boundaries. While such topological nontrivial phases have been explored extensively, more possible schemes are necessary for engineering Majorana states. In this paper we propose Majorana corner states could be realized in a two-dimensional attractive quantum spin-Hall insulator with opposite in-plane Zeeman energy at two sublattice sites. The appropriate Zeeman field leads to the opposite Dirac mass for adjacent edges of a square sample, and naturally induce Majorana corner states. This topological phase can be characterized by Majorana edge polarizations, and it is robust against perturbations on random potentials and random phase fluctuations as long as the edge gap remains open. Our work provides a new possibility to realize a second-order topological SF in two dimensions and engineer Majorana corner states.

Selective Substrate-Orbital-Filtering Effect to Realize the Large-Gap Quantum Spin Hall Effect.

Although Pb harbors a strong spin-orbit coupling effect, pristine plumbene (the last group-IV cousin of graphene) hosts topologically trivial states. Based on first-principles calculations, we demonstrate that epitaxial growth of plumbene on the BaTe(111) surface converts the trivial Pb lattice into a quantum spin Hall (QSH) phase with a large gap of ∼0.3 eV via a selective substrate-orbital-filtering effect. Tight-binding model analyses show the pz orbital in half of the Pb overlayer is selectively removed by the BaTe substrate, leaving behind a pz-px,y band inversion. Based on the same working principle, the gap can be further increased to ∼0.5-0.6 eV by surface adsorption of H or halogen atoms that filters out the other half of the Pb pz orbitals. The mechanism of selective substrate-orbital-filtering is general, opening an avenue to explore large-gap QSH insulators in heavy-metal-based materials. It is worth noting that plumbene has already been widely grown on various substrates experimentally.

Local engineering of topological phase in monolayer MoS2.

Monolayer transition metal dichalcogenides (TMDCs) with the 1T' structure are a new class of large-gap two-dimensional (2D) topological insulators, hosting topologically protected conduction channels on the edges. However, the 1T' phase is metastable compared to the 2H phase for most of 2D TMDCs, among which the 1T' phase is least favored in monolayer MoS2. Here we report a clean and controllable technique to locally induce nanometer-sized 1T' phase in monolayer 2H-MoS2 via a weak Argon-plasma treatment, resulting in topological phase boundaries of high density. We found that the stabilization of 1T' phase arises from the concerted effects of S vacancies and the tensile strain. Scanning tunneling spectroscopy (STS) clearly reveals a spin-orbit band gap (~60 meV) and topologically protected in-gap states residing at the 1T'-2H phase boundary, which are corroborated by density-functional theory (DFT) calculations. The strategy developed in this work can be generalized to a large variety of TMDCs materials, with potentials to realize scalable electronics and spintronics with low dissipation.

New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps.

Topological insulators (TIs) are promising for achieving dissipationless transport devices due to the robust gapless states inside the insulating bulk gap. However, currently realized two-dimensional (2D) TIs, quantum spin Hall (QSH) insulators, suffer from ultrahigh vacuum and extremely low temperature. Thus, seeking for desirable QSH insulators with high feasibility of experimental preparation and large nontrivial gap is of great importance for wide applications in spintronics. On the basis of the first-principles calculations, we predict a novel family of 2D QSH insulators in transition-metal halide MX (M = Zr, Hf; X = Cl, Br, and I) monolayers, especially, which is the first case based on transition-metal halide-based QSH insulators. MX family has the large nontrivial gaps of 0.12-0.4 eV, comparable with bismuth (111) bilayer (0.2 eV), stanene (0.3 eV), and larger than ZrTe5 (0.1 eV) monolayers and graphene-based sandwiched heterstructures (30-70 meV). Their corresponding 3D bulk materials are weak topological insulators from stacking QSH layers, and some of bulk compounds have already been synthesized in experiment. The mechanism for 2D QSH effect in this system originates from a novel d-d band inversion, significantly different from conventional band inversion between s-p, p-p, or d-p orbitals. The realization of pure layered MX monolayers may be prepared by exfoliation from their 3D bulk phases, thus holding great promise for nanoscale device applications and stimulating further efforts on transition metal-based QSH materials.

Orbital Magnetization of Quantum Spin Hall Insulator Nanoparticles.

Both spin and orbital degrees of freedom contribute to the magnetic moment of isolated atoms. However, when inserted in crystals, atomic orbital moments are quenched because of the lack of rotational symmetry that protects them when isolated. Thus, the dominant contribution to the magnetization of magnetic materials comes from electronic spin. Here we show that nanoislands of quantum spin Hall insulators can host robust orbital edge magnetism whenever their highest occupied Kramers doublet is singly occupied, upgrading the spin edge current into a charge current. The resulting orbital magnetization scales linearly with size, outweighing the spin contribution for islands of a few nm in size. This linear scaling is specific of the Dirac edge states and very different from Schrodinger electrons in quantum rings. By modeling Bi(111) flakes, whose edge states have been recently observed, we show that orbital magnetization is robust with respect to disorder, thermal agitation, shape of the island, and crystallographic direction of the edges, reflecting its topological protection.

Giant topological nontrivial band gaps in chloridized gallium bismuthide.

Quantum spin Hall (QSH) effect is promising for achieving dissipationless transport devices but presently is achieved only at extremely low temperature. Searching for the large-gap QSH insulators with strong spin-orbit coupling (SOC) is the key to increase the operating temperature. We demonstrate theoretically that this can be solved in the chloridized gallium bismuthide (GaBiCl2) monolayer, which has nontrivial gaps of 0.95 eV at the Γ point, and 0.65 eV for bulk, as well as gapless edge states in the nanoribbon structures. The nontrivial gaps due to the band inversion and SOC are robust against external strain. The realization of the GaBiCl2 monolayer will be beneficial for achieving QSH effect and related applications at high temperatures.