Based on first-principles calculations and symmetry analysis, we predict atomically thin ($1-N$ layers) 2H group-VIB TMDs $MX_2$ ($M$ = Mo, W; $X$ = S, Se, Te) are large-gap higher-order topological crystalline insulators protected by $C_3$ rotation
symmetry. We explicitly demonstrate the nontrivial topological indices and existence of the hallmark corner states with quantized fractional charge for these familiar TMDs with large bulk optical band gaps ($1.64-1.95$ eV for the monolayers), which would facilitate the experimental detection by STM. We find that the well-defined corner states exist in the triangular finite-size flakes with armchair edges of the atomically thin ($1-N$ layers) 2H group-VIB TMDs, and the corresponding quantized fractional charge is the number of layers $N$ divided by 3 modulo integers, which will simply double including spin degree of freedom.
We present a Mathematica program package MagneticTB, which can generate the tight-binding model for arbitrary magnetic space group. The only input parameters in MagneticTB are the (magnetic) space group number and the orbital information in each Wyck
off positions. Some useful functions including getting the matrix expression for symmetry operators, manipulating the energy band structure by parameters and interfacing with other software are also developed. MagneticTB can help to investigate the physical properties in both magnetic and non-magnetic system, especially for topological properties.
The past decade has witnessed a surge of interest in exploring emergent particles in condensed matter systems. Novel particles, emerged as excitations around exotic band degeneracy points, continue to be reported in real materials and artificially en
gineered systems, but so far, we do not have a complete picture on all possible types of particles that can be achieved. Here, via systematic symmetry analysis and modeling, we accomplish a complete list of all possible particles in time reversal-invariant systems. This includes both spinful particles such as electron quasiparticles in solids, and spinless particles such as phonons or even excitations in electric-circuit and mechanical networks. We establish detailed correspondence between the particle, the symmetry condition, the effective model, and the topological character. This obtained encyclopedia concludes the search for novel emergent particles and provides concrete guidance to achieve them in physical systems.
We have developed a Mathematica program package SpaceGroupIrep which is a database and tool set for irreducible representations (IRs) of space group in BC convention, i.e. the convention used in the famous book The mathematical theory of symmetry in
solids by C. J. Bradley & A. P. Cracknell. Using this package, elements of any space group, little group, Herring little group, or central extension of little co-group can be easily obtained. This package can give not only little-group (LG) IRs for any k-point but also space-group (SG) IRs for any k-stars in intuitive table form, and both single-valued and double-valued IRs are supported. This package can calculate the decomposition of the direct product of SG IRs for any two k-stars. This package can determine the LG IRs of Bloch states in energy bands in BC convention and this works for any input primitive cell thanks to its ability to convert any input cell to a cell in BC convention. This package can also provide the correspondence of k-points and LG IR labels between BCS (Bilbao Crystallographic Server) and BC conventions. In a word, the package SpaceGroupIrep is very useful for both study and research, e.g. for analyzing band topology or determining selection rules.
Crystal-symmetry-protected photonic topological edge states (PTESs) based on air rods in conventional dielectric materials are designed as photonic topological waveguides (PTWs) coupled with side optical cavities. We demonstrate that the cavity coupl
ed with the PTW can change the reflection-free transport of the PTESs, where the cavities with single mode and twofold degenerate modes are taken as examples. The single-mode cavities are able to perfectly reflect the PTESs at their resonant frequencies, forming a dip in the transmission spectra. The dip full width at half depth depends on the coupling strength between the cavity and PTW and thus on the cavity geometry and distance relative to the PTW. While the cavities with twofold degenerate modes lead to a more complex PTES transport whose transmission spectra can be in the Fano form. These effects well agree with the one-dimensional PTW-cavity transport theory we build, in which the coupling of the PTW with cavity is taken as $delta$ or non-$delta$ type. Such PTWs coupled with side cavities, combining topological properties and convenient tunability, have wide diversities for topological photonic devices.
Electrons hopping in two-dimensional honeycomb lattices possess a valley degree of freedom in addition to charge and spin. In the absence of inversion symmetry, these systems were predicted to exhibit opposite Hall effects for electrons from differen
t valleys. Such valley Hall effects have been achieved only by extrinsic means, such as substrate coupling, dual gating, and light illuminating. Here, we report the first observation of intrinsic valley Hall transport without any extrinsic symmetry breaking in the non-centrosymmetric monolayer and trilayer MoS2, evidenced by considerable nonlocal resistance that scales cubically with local resistance. Such a hallmark survives even at room temperature with a valley diffusion length at micron scale. By contrast, no valley Hall signal is observed in the centrosymmetric bilayer MoS2. Our work elucidates the topological quantum origin of valley Hall effects and marks a significant step towards the purely electrical control of valley degree of freedom in topological valleytronics.
We investigate the optical properties of spin-triplet interlayer excitons in heterobilayer transition metal dichalcogenides in comparison with the spin-singlet ones. Surprisingly, the optical transition dipole of the spin-triplet exciton is found to
be in the same order of magnitude to that of the spin-singlet exciton, in sharp contrast to the monolayer excitons where the spin triplet species is considered as dark compared to the singlet. Unlike the monolayer excitons whose spin-conserved (spin-flip) transition dipole can only couple to light of in-plane (out-of-plane) polarization, such restriction is removed for the interlayer excitons due to the breaking of the out-of-plane mirror symmetry. We find that as the interlayer atomic registry changes, the optical transition dipole of interlayer exciton crosses between in-plane ones of opposite circular polarization and the out-of-plane one for both the spin-triplet and spin-singlet species. As a result, excitons of both species have non-negligible coupling into photon modes of both in-plane and out-of-plane propagations, another sharp difference from the monolayers where the exciton couples predominantly into the out-of-plane propagation channel. At given atomic registry, the spin-triplet and spin-singlet excitons have distinct valley polarization selection rules, allowing the selective optical addressing of both the valley configuration and the spin singlet/triplet configuration of interlayer excitons.
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling
(SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.
Highly uniform and ordered nanodot arrays are crucial for high performance quantum optoelectronics including new semiconductor lasers and single photon emitters, and for synthesizing artificial lattices of interacting quasiparticles towards quantum i
nformation processing and simulation of many-body physics. Van der Waals heterostructures of 2D semiconductors are naturally endowed with an ordered nanoscale landscape, i.e. the moire pattern that laterally modulates electronic and topographic structures. Here we find these moire effects realize superstructures of nanodot confinements for long-lived interlayer excitons, which can be either electrically or strain tuned from perfect arrays of quantum emitters to excitonic superlattices with giant spin-orbit coupling (SOC). Besides the wide range tuning of emission wavelength, the electric field can also invert the spin optical selection rule of the emitter arrays. This unprecedented control arises from the gauge structure imprinted on exciton wavefunctions by the moire, which underlies the SOC when hopping couples nanodots into superlattices. We show that the moire hosts complex-hopping honeycomb superlattices, where exciton bands feature a Dirac node and two Weyl nodes, connected by spin-momentum locked topological edge modes.
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the pronounced s
pin-orbit coupling, the ultra-strong Coulomb interaction, and the rich physics associated with the valley degree of freedom. These 2D TMDs exhibit great potentials for device applications and have attracted vast interest for the exploration of new physics. 2D TMDs have complex electronic structures which underlie their physical properties. Here we review the bulk electronic structures in these new 2D materials as well as the theoretical models developed at different levels, along which we sort out the understandings on the origins of a variety of properties observed or predicted.
