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Register a new userLiganded Xene as a Prototype of Two-Dimensional Stiefel-Whitney Insulators
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Two-dimensional (2D) Stiefel-Whitney insulator (SWI), which is characterized by the second Stiefel-Whitney class, is a new class of topological phases with zero Berry curvature. As a novel topological state, it has been well studied in theory but seldom realized in realistic materials. Here we propose that a large class of liganded Xenes, i.e., hydrogenated and halogenated 2D group-IV honeycomb lattices, are 2D SWIs. The nontrivial topology of liganded Xenes is identified by the bulk topological invariant and the existence of protected corner states. Moreover, the large and tunable band gap (up to 3.5 eV) of liganded Xenes will facilitate the experimental characterization of the 2D SWI phase. Our findings not only provide abundant realistic material candidates that are experimentally feasible, but also draw more fundamental research interest towards the topological physics associated with Stiefel-Whitney class in the absence of Berry curvature.
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We predict a phase transition in freestanding monolayer Xenes from the semiconducting phase to the excitonic insulating (EI) phase can be induced by reducing an external electric field below some critical value which is unique to each material. The splitting of the conduction and valence bands due to spin-orbit coupling at non-zero electric fields leads to the formation of $A$ and $B$ excitons in the larger or smaller band gap, with correspondingly larger or smaller binding energies. Our calculations show the coexistence of the semiconducting phase of $A$ excitons with the EI phase of $B$ excitons for a particular range of electric field. The dielectric environment precludes the existence of the EI phase in supported or encapsulated monolayer Xenes.
In this article, we review the recent progress in the study of topological phases in systems with space-time inversion symmetry $I_{text{ST}}$. $I_{text{ST}}$ is an anti-unitary symmetry which is local in momentum space and satisfies $I_{text{ST}}^2=1$ such as $PT$ or $C_{2}T$ symmetry where $P$, $T$, $C_2$ indicate inversion, time-reversal, and two-fold rotation symmetries, respectively. Under $I_{text{ST}}$, the Hamiltonian and the Bloch wave function can be constrained to be real-valued, which makes the Berry curvature and the Chern number to vanish. In this class of systems, gapped band structures of real wave functions can be topologically distinguished by Stiefel-Whitney numbers instead. The first and second Stiefel-Whitney numbers $w_1$ and $w_2$, respectively, are the corresponding invariants in 1D and 2D, which are equivalent to the quantized Berry phase and the $Z_2$ monopole charge, respectively. We first describe the topological phases characterized by the first Stiefel-Whitney number, including 1D topological insulators with quantized charge polarization, 2D Dirac semimetals, and 3D nodal line semimetals. Next we review how the second Stiefel-Whitney class characterizes the 3D nodal line semimetals carrying a $Z_{2}$ monopole charge. In particular, we explain how the second Stiefel-Whitney number $w_2$, the $Z_{2}$ monopole charge, and the linking number between nodal lines are related. Finally, we review the properties of 2D and 3D topological insulators characterized by the nontrivial second Stiefel Whitney class.
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.
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.
In crystal growth, surfactants are additive molecules used in dilute amount or as dense, permeable layers to control surface morphologies. Here, we investigate the properties of a strikingly different surfactant: a two-dimensional and covalent layer with close atomic packing, graphene. Using in situ, real time electron microscopy, scanning tunneling microscopy, kinetic Monte Carlo simulations, and continuum mechanics calculations, we reveal why metallic atomic layers can grow in a two-dimensional manner below an impermeable graphene membrane. Upon metal growth, graphene dynamically opens nanochannels called wrinkles, facilitating mass transport, while at the same time storing and releasing elastic energy via lattice distortions. Graphene thus behaves as a mechanically active, deformable surfactant. The wrinkle-driven mass transport of the metallic layer intercalated between graphene and the substrate is observed for two graphene-based systems, characterized by different physico-chemical interactions, between graphene and the substrate, and between the intercalated material and graphene. The deformable surfactant character of graphene that we unveil should then apply to a broad variety of species, opening new avenues for using graphene as a two-dimensional surfactant forcing the growth of flat films, nanostructures and unconventional crystalline phases.
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