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Register a new userOrbital design of topological insulators from two-dimensional semiconductors
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Two-dimensional (2D) materials have attracted much recent attention because they exhibit various distinct intrinsic properties/functionalities, which are, however, usually not interchangeable. Interestingly, here we propose a generic approach to convert 2D semiconductors, which are amply abundant, to 2D topological insulators (TIs), which are less available, via selective atomic adsorption and strain engineering. The approach is underlined by an orbital design principle that involves introducing an extrinsic s-orbital state into the intrinsic sp-bands of a 2D semiconductor, so as to induce s-p band inversion for a TI phase, as demonstrated by tight-binding model analyses. Remarkably, based on first-principles calculations, we apply this approach to convert the semiconducting monolayer CuS and CuTe into a TI by adsorbing Na and K respectively with a proper s-level energy, and CuSe into a TI by adsorbing a mixture of Na and K with a tuned s-level energy or by adsorbing either Na or K on a strained CuSe with a tuned p-level valence band edge. Our findings open a new door to the discovery of TIs by a predictive materials design, beyond finding a preexisting 2D TI.
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We have performed a computational screening of topological two-dimensional (2D) materials from the Computational 2D Materials Database (C2DB) employing density functional theory. A full textit{ab initio} scheme for calculating hybrid Wannier functions directly from the Kohn-Sham orbitals has been implemented and the method was used to extract $mathbb{Z}_2$ indices, Chern numbers and Mirror Chern numbers of 3331 2D systems including both experimentally known and hypothetical 2D materials. We have found a total of 46 quantum spin Hall insulators, 7 quantum anomalous Hall insulators and 9 crystalline topological insulators that are all predicted to be dynamically stable. Roughly one third of these were known prior to the screening. The most interesting of the novel topological insulators are investigated in more detail. We show that the calculated topological indices of the quantum anomalous Hall insulators are highly sensitive to the approximation used for the exchange-correlation functional and reliable predictions of the topological properties of these materials thus require methods beyond density functional theory. We also performed $GW$ calculations, which yield a gap of 0.65 eV for the quantum spin Hall insulator PdSe$_2$ in the MoS$_2$ crystal structure. This is significantly higher than any known 2D topological insulator and three times larger than the Kohn-Sham gap.
The orbital-Hall effect (OHE), similarly to the spin-Hall effect (SHE), refers to the creation of a transverse flow of orbital angular momentum that is induced by a longitudinally applied electric field. For systems in which the spin-orbit coupling (SOC) is sizeable, the orbital and spin angular momentum degrees of freedom are coupled, and an interrelationship between charge, spin and orbital angular momentum excitations is naturally established. The OHE has been explored mostly in metallic systems, where it can be quite strong. However, several of its features remain unexplored in two-dimensional (2D) materials. Here, we investigate the role of orbital textures for the OHE displayed by multi-orbital 2D materials. We predict the appearance of a rather large orbital Hall effect in these systems both in their metallic and insulating phases. In some cases, the orbital Hall currents are larger than the spin Hall ones, and their use as information carriers widens the development possibilities of novel spin-orbitronic devices.
The Su-Schrieffer-Heeger (SSH) chain is an one-dimensional lattice that comprises two dimerized sublattices. Recently, Zhu, Prodan, and Ahn (ZPA) proposed in [L. Zhu, E. Prodan, and K. H. Ahn, Phys. Rev. B textbf{99}, 041117 (2019)] that one-dimensional flat bands can occur at topological domain walls of a two-dimensional array of the SSH chains. Here, we newly suggest a two-dimensional topological insulator that is protected by inversion and time-reversal symmetries without spin-orbit coupling. It is shown that the two-dimensional SSH chains realize the proposed topological insulator. Utilizing the first Stiefel-Whitney numbers, a weak type of $mathbb{Z}_2$ topological indices are developed, which identify the proposed topological insulator, dubbed a two-dimensional Stiefel-Whitney insulator (2DSWI). The ZPA model is employed to study the topological phase diagrams and topological phase transitions. It is found that the phase transition occurs via the formation of the massless Dirac points that wind the entire Brillouin zone. We argue that this unconventional topological phase transition is a characteristic feature of the 2DSWI, manifested as the one-dimensional domain wall states. The new insight from our work could help efforts to realize topological flat bands in solid-state systems.
Interest in two dimensional materials has exploded in recent years. Not only are they studied due to their novel electronic properties, such as the emergent Dirac Fermion in graphene, but also as a new paradigm in which stacking layers of distinct two dimensional materials may enable different functionality or devices. Here, through first-principles theory, we reveal a large new class of two dimensional materials which are derived from traditional III-V, II-VI, and I-VII semiconductors. It is found that in the ultra-thin limit all of the traditional binary semi-conductors studied (a series of 26 semiconductors) stabilize in a two dimensional double layer honeycomb (DLHC) structure, as opposed to the wurtzite or zinc-blende structures associated with three dimensional bulk. Not only does this greatly increase the landscape of two-dimensional materials, but it is shown that in the double layer honeycomb form, even ordinary semiconductors, such as GaAs, can exhibit exotic topological properties.
We theoretically study the generic behavior of the penetration depth of the edge states in two-dimensional quantum spin Hall systems. We found that the momentum-space width of the edge-state dispersion scales with the inverse of the penetration depth. As an example of well-localized edge states, we take the Bi(111) ultrathin film. Its edge states are found to extend almost over the whole Brillouin zone. Correspondingly, the bismuth (111) 1-bilayer system is proposed to have well-localized edge states in contrast to the HgTe quantum well.
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