Topological protection of bound states against the hybridization

Topological invariants are conventionally known to be responsible for protection of extended states against disorder. A prominent example is the presence of topologically protected extended-states in two-dimensional (2D) quantum Hall systems as well as on the surface of three-dimensional (3D) topological insulators. Distinct from such cases, here we introduce a new concept, that is, the topological protection of bound states against hybridization. This situation is shown to be realizable in a 2D quantum Hall insulator put on a 3D trivial insulator. In such a configuration, there exist topologically protected bound states, localized along the normal direction of 2D plane, in spite of hybridization with the continuum of extended states. The one-dimensional edge states are also localized along the same direction as long as their energies are within the band gap. This finding demonstrates the dual role of topological invariants, as they can also protect bound states against hybridization in a continuum.Comment: 21 pages, 7 figure

Rich structural phase diagram and thermoelectric properties of layered tellurides Mo1-xNbxTe2

MoTe2 is a rare transition-metal ditelluride having two kinds of layered polytypes, hexagonal structure with trigonal prismatic Mo coordination and monoclinic structure with octahedral Mo coordination. The monoclinic distortion in the latter is caused by anisotropic metal-metal bonding. In this work, we have examined the Nb doping effect on both polytypes of MoTe2 and clarified a structural phase diagram for Mo1-xNbxTe2 containing four kinds of polytypes. A rhombohedral polytype crystallizing in polar space group has been newly identified as a high-temperature metastable phase at slightly Nb-rich composition. Considering the results of thermoelectric measurements and the first principles calculations, the Nb ion seemingly acts as a hole dopant in the rigid band scheme. On the other hand, the significant interlayer contraction upon the Nb doping, associated with the Te p-p hybridization, is confirmed especially for the monoclinic phase, which implies a shift of the p-band energy level. The origin of the metal-metal bonding in the monoclinic structure is discussed in terms of the d electron counting and the Te p-p hybridization.Comment: 16 pages, 6 figures, 1 table, to be published in APL Material

Giant thermoelectric effect in graphene-based topological insulators with nanopores

Designing thermoelectric materials with high figure of merit $ZT=S^2 G T/\kappa$ requires fulfilling three often irreconcilable conditions, i.e., the high electrical conductance $G$, small thermal conductance $\kappa$ and high Seebeck coefficient $S$. Nanostructuring is one of the promising ways to achieve this goal as it can substantially suppress lattice contribution to $\kappa$. However, it may also unfavorably influence the electronic transport in an uncontrollable way. Here we theoretically demonstrate that this issue can be ideally solved by fabricating graphene nanoribbons with heavy adatoms and nanopores. These systems, acting as a two-dimensional topological insulator with robust helical edge states carrying electrical current, yield a highly optimized power factor $S^2G$ per helical conducting channel. Concurrently, their array of nanopores impedes the lattice thermal conduction through the bulk. Using quantum transport simulations coupled with first-principles electronic and phononic band structure calculations, the thermoelectric figure of merit is found to reach its maximum $ZT \simeq 3$ at $T \simeq 40$ K. This paves a way to design high-$ZT$ materials by exploiting the nontrivial topology of electronic states through nanostructuring.Comment: 7 pages, 4 figures; PDFLaTe

Theory of topological quantum phase transitions in 3D noncentrosymmetric systems

We have constructed a general theory describing the topological quantum phase transitions in 3D systems with broken inversion symmetry. While the consideration of the system's codimension generally predicts the appearance of a stable metallic phase between the normal and topological insulators, it is shown that a direct topological phase transition between two insulators is also possible when an accidental band crossing (ABC) occurs along directions with high crystalline symmetry. At the quantum critical point (QCP), the energy dispersion becomes quadratic along one direction while the dispersions along the other two orthogonal directions are linear, which manifests the zero chirality of the band touching point (BTP). Due to the anisotropic dispersion at QCP, various thermodynamic and transport properties show unusual temperature dependence and anisotropic behaviors.Comment: 5+6 pages, 3+5 figures, 1 tabl

Hidden spin-orbital texture at the Γˉ\bar{\Gamma}-located valence band maximum of a transition metal dichalcogenide semiconductor

Finding stimuli capable of driving an imbalance of spin-polarised electrons within a solid is the central challenge in the development of spintronic devices. However, without the aid of magnetism, routes towards this goal are highly constrained with only a few suitable pairings of compounds and driving mechanisms found to date. Here, through spin- and angle-resolved photoemission along with density functional theory, we establish how the $p$-derived bulk valence bands of semiconducting 1T-HfSe$_2$ possess a local, ground-state spin texture spatially confined within each Se-sublayer due to strong sublayer-localised electric dipoles orientated along the $c$-axis. This hidden spin-polarisation manifests in a `coupled spin-orbital texture' with in-equivalent contributions from the constituent $p$-orbitals. While the overall spin-orbital texture for each Se sublayer is in strict adherence to time-reversal symmetry (TRS), spin-orbital mixing terms with net polarisations at time-reversal invariant momenta are locally maintained. These apparent TRS-breaking contributions dominate, and can be selectively tuned between with a choice of linear light polarisation, facilitating the observation of pronounced spin-polarisations at the Brillouin zone centre for all $k_z$. We discuss the implications for the generation of spin-polarised populations from 1T-structured transition metal dichalcogenides using a fixed energy, linearly polarised light source.Comment: 11 pages, 6 figure