Noncentrosymmetric two-dimensional Weyl semimetals in porous Si/Ge structures.

In this work we predict a family of noncentrosymmetric two-dimensional (2D) Weyl semimetals (WSMs) composed by porous Ge and SiGe structures. These systems are energetically stable graphenylene-like structures with a buckling, spontaneously breaking the inversion symmetry. The nontrivial topological phase for these 2D systems occurs just below the Fermi level, resulting in nonvanishing Berry curvature around the Weyl nodes.

Controlling Topological States in Topological/Normal Insulator Heterostructures.

We have performed a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures. On the basis of first principles and a recently developed scheme to construct ab initio effective Hamiltonian matrices from density functional theory calculations, we studied systems of realistic sizes with high accuracy and control over the relevant parameters such as TI and NI band alignment, NI gap, and spin-orbit coupling strength. Our results for IV-VI compounds show the interface gap tunability by appropriately controlling the NI thickness, which can be explored for device design.

Structural and topological phase transitions induced by strain in two-dimensional bismuth.

We employ first-principles density-functional calculations to study structural and topological electronic transitions in two-dimensional bismuth layers. Our calculations reveal that a free-standing hexagonal bismuthene phase (the most stable one in the absence of strain) should become thermodinamically unstable against transformation to a putative 'pentaoctite' phase (composed entirely of pentagonal and octagonal rings), under biaxial tensile strain. Moreover, our results indicate that 2D bismuth layers in the pentaoctite phase should undergo a topological electronic phase transition under either a biaxial or uniaxial tensile strain.

Suppressed topological phase transitions due to nonsymmorphism in SnTe stacking.

We combine first principles calculations with a group theory analysis to investigate topological phase transitions in the stacking of SnTe monolayers. We show that distinct finite stacking yields different symmetry-imposed degeneracy, which dictates the hybridization properties of opposite surface states. For SnTe aligned along the [001] direction, an (even) odd number of monolayers yields a (non)symmorphic space group.

Topologically Protected Metallic States Induced by a One-Dimensional Extended Defect in the Bulk of a 2D Topological Insulator.

We report ab initio calculations showing that a one-dimensional extended defect generates topologically protected metallic states immersed in the bulk of two-dimensional topological insulators. We find that a narrow extended defect, composed of periodic units consisting of one octagonal and two pentagonal rings (a 558 extended defect), embedded in the hexagonal bulk of a bismuth bilayer, introduces two pairs of one-dimensional counterpropagating helical-Fermion electronic bands with the opposite spin-momentum locking characteristic of the topological metallic states that appear at the edges in two-dimensional topological insulators. Each one of these pairs of helical-Fermion bands is localized, respectively, along each one of the zigzag chains of bismuth atoms at the core of the 558 extended defect, and their hybridization leads to the opening of very small gaps (6 meV or less) in the helical-Fermion dispersions of these defect-related modes.

Prediction of two-dimensional topological crystalline insulator in PbSe monolayer.

Two-dimensional (2D) topological crystalline insulator, a new class where states are protected by lattice symmetry instead of by time-reversal symmetry, is predicted in PbSe monolayer based on first-principles electronic structure calculations. A combination of strong spin-orbit interaction with quantum confinement effects in PbSe monolayer lead to a topological phase transition with an even number of band inversion momentum space points. We demonstrate that the PbSe nanostructure presents pairs of spin-polarized Dirac cones coming from the monolayer edges, where each Dirac pair presents a unique spin alignment, leading to a quantum spin Hall system.

Size- effect induced high thermoelectric figure of merit in PbSe and PbTe nanowires.

The fundamental properties that compose the thermoelectric figure of merit are investigated in the confined systems of PbSe and PbTe nanowires, with the goal to improve the thermoelectric efficiency. Using the Landauer electronic transport theory, we verify that the figure of merit can be several times larger than the bulk value for nanowires with diameters down to the one nanometer scale. This enhancement in the thermoelectric efficiency is primarily due to the reduction of the thermal conductivity and an increase in the power factor.

Carrier-mediated magnetism in transition metal doped Bi₂Se₃ topological insulator.

The Dirac surface states of topological insulators are protected by time-reversal symmetry, suppressing backscattering. Magnetic impurities adsorbed on the surface of topological insulators are expected to degrade the coherence of these protected surface states, breaking time-reversal symmetry. Some results are in agreement with this prediction.

On the p-type character of Cd-and Zn-doped InAs nanowires.

InAs nanowires are potential materials for high speed nanoelectronic devices due to their high electron mobility among the semiconductor nanostructures. One of the main challenges, however, is to obtain a p-type InAs material, since the Fermi level is usually pinned at the conduction band, leading to an intrinsic n-type behaviour. Here we show through first principles calculations that InAs nanowires, doped with Cd or Zn substitutional impurities, can behave as p-type materials.

Hydrogen adsorption on carbon-doped boron nitride nanotube.

The adsorption of atomic and molecular hydrogen on carbon-doped boron nitride nanotubes is investigated within the ab initio density functional theory. The binding energy of adsorbed hydrogen on carbon-doped boron nitride nanotube is substantially increased when compared with hydrogen on nondoped nanotube. These results are in agreement with experimental results for boron nitride nanotubes (BNNT) where dangling bonds are present.