Inverted Band Gap Research Articles

Bias-Free Access to Orbital Angular Momentum in Two-Dimensional Quantum Materials.

The demonstration of a topological band inversion constitutes the most elementary proof of a quantum spin Hall insulator (QSHI). On a fundamental level, such an inverted band gap is intrinsically related to the bulk Berry curvature, a gauge-invariant fingerprint of the wave function's quantum geometric properties in Hilbert space. Intimately tied to orbital angular momentum (OAM), the Berry curvature can be, in principle, extracted from circular dichroism in angle-resolved photoemission spectroscopy (CD-ARPES), were it not for interfering final state photoelectron emission channels that obscure the initial state OAM signature. Here, we outline a full-experimental strategy to avoid such interference artifacts and isolate the clean OAM from the CD-ARPES response. Bench-marking this strategy for the recently discovered atomic monolayer system indenene, we demonstrate its distinct QSHI character and establish CD-ARPES as a scalable bulk probe to experimentally classify the topology of two-dimensional quantum materials with time reversal symmetry.

Electronic and Optical Properties of Mn-Doped HgSe Topological Insulator for Spintronic Devices

HgSe is a Mercury chalcogenide material of the HgX family (where X = S, Se, Te) which crystallises in the zincblende crystal phase. The electronic band structure of HgSe is indicative of a new state of matter in the condensed phase that is of great interest for fundamental physics and possibly new applications. This paper reports ab-initio calculations of the structural, electronic, magnetic, and optical properties of zincblende Mercury selenide (HgSe) doped with manganese (Mn) in the inter sites HgMnxSe, with x = 0, 0.058, and 0.117, using the framework of spin-polarized density functional theory (SP-DFT). The aim of our investigation is to discuss the different properties of this doped material in order to improve the promising new domain of spintronics with topological systems. Both the GGA + U + mBJ approach and spin–orbit coupling (SOC) are used for band structure calculations and density of states. The results show a nontrivial topological semimetal order for HgSe and a ferromagnetic topological and metallic behaviour for HgMnxSe. The frequency response of optical properties shows interesting characteristics. Furthermore, the variation with concentration x of the critical point for each of the optical parameters is similar to that of the inverted band gap.

Anomalous Klein tunneling in two-dimensional black phosphorus heterojunctions.

We investigate the role of heterojunctions of few-layer black phosphorus (BP) with band gap inversion in governing the quantum transport behaviors. Numerical results show that in the armchair junction, electron tunneling probability occurs under approximately normal incidence with its magnitude T > 0.5. More interestingly, when different band gaps are taken into account on two sides of this junction, the maximum transmission appears away from the center of the valley, leading to the occurrence of anomalous Klein tunneling. Such a result tends to be independent of the width and height of the potential barrier. On the other hand, in the zigzag junction, electron transmission arises in a larger range of angles, and perfect electron transmission (T = 1.0) or reflection appears under specific band gap configurations. These findings provide a new understanding for the study of Klein tunneling and anomalous Klein tunneling based on tunable band gap BP or other two-dimensional Dirac semimetals.

Switchable large-gap quantum spin Hall state in the two-dimensional MSi2Z4 class of materials

Quantum spin Hall (QSH) insulators exhibit spin-polarized conducting edge states that are topologically protected from backscattering and offer unique opportunities for addressing fundamental science questions and device applications. Finding viable materials that host such topological states, however, remains a challenge. Here by using in-depth first-principles theoretical modeling, we predict large bandgap QSH insulators in recently bottom-up synthesized two-dimensional (2D) MSi$_2$Z$_4$ (M = Mo or W and Z = P or As) materials family with $1T^\prime$ structure. A structural distortion in the $2H$ phase drives a band inversion between the metal (Mo/W) $d$ and $p$ states of P/As to realize spinless Dirac cone states without spin-orbit coupling. When spin-orbit coupling is included, a hybridization gap as large as $\sim 204$ meV opens up at the band crossing points, realizing spin-polarized conducting edge states with nearly quantized spin Hall conductivity. We also show that the inverted band gap is tunable with a vertical electric field which drives a topological phase transition from the QSH to a trivial insulator with Rashba-like edge states. Our study identifies 2D MSi$_2$Z$_4$ materials family with $1T^\prime$ structure as large bandgap, tunable QSH insulators with protected spin-polarized edge states and large spin-Hall conductivity.

Large inverted band gap in strained three-layer InAs/GaInSb quantum wells

InAs/GaInSb quantum wells with three strained layers are theoretically two-dimensional quantum spin Hall insulators. Magnetotransport measurements reveal that these structures have indeed inverted band gaps as large as 45 meV and, moreover, have an edge conduction of possible topological origin.

Topological photonics by breaking the degeneracy of line node singularities in semimetal-like photonic crystals.

Degeneracy is an omnipresent phenomenon in various physical systems, which has its roots in the preservation of geometrical symmetry. In electronic and photonic crystal systems, very often this degeneracy can be broken by virtue of strong interactions between photonic modes of the same energy, where the level repulsion and the hybridization between modes causes the emergence of photonic bandgaps. However, most often this phenomenon does not lead to a complete and inverted bandgap formation over the entire Brillouin zone. Here, by systematically breaking the symmetry of a two-dimensional square photonic crystal, we investigate the formation of Dirac points, line node singularities, and inverted bandgaps. The formation of this complete bandgap is due to the level repulsion between degenerate modes along the line nodes of a semimetal-like photonic crystal, over the entire Brillouin zone. Our numerical experiments are performed by a home-build numerical framework based on a multigrid finite element method. The developed numerical toolbox and our observations pave the way towards designing complete bandgap photonic crystals and exploring the role of symmetry on the optical behaviour of even more complicated orders in photonic crystal systems.

Pressure-Induced Superconductivity in HgTe Single-Crystal Film.

HgTe film is widely used for quantum Hall well studies and devices, as it has unique properties, like band gap inversion, carrier‐type switch, and topological evolution depending on the film thickness modulation near the so‐called critical thickness (63.5 Å), while its counterpart bulk materials do not hold these nontrivial properties at ambient pressure. Here, much richer transport properties emerging in bulk HgTe crystal through pressure‐tuning are reported. Not only the above‐mentioned abnormal properties can be realized in a 400 nm thick bulk HgTe single crystal, but superconductivity is also discovered in a series of high‐pressure phases. Combining crystal structure, electrical transport, and Hall coefficient measurements, a p‐n carrier type switching is observed in the first high‐pressure cinnabar phase. Superconductivity emerges after the semiconductor‐to‐metal transition at 3.9 GPa and persists up to 54 GPa, crossing four high‐pressure phases with an increased upper critical field. Density functional theory calculations confirm that a surface‐dominated topologic band structure contributes these exotic properties under high pressure. This discovery presents broad and efficient tuning effects by pressure on the lattice structure and electronic modulations compared to the thickness‐dependent critical properties in 2D and 3D topologic insulators and semimetals.

Reorganization of the topological surface mode of topological insulating α-Sn

α-Sn is a topologically nontrivial semimetal in its natural structure. Upon compressively strained in plane, it transforms into a topological insulator. But, up to now, a clear and systematic understanding of the topological surface mode of topological insulating α-Sn is still lacking. In the present work, first-principle simulations are employed to investigate the electronic structure evolution of Ge1−x Sn x alloys aiming at understanding the band reordering, topological phase transition and topological surface mode of α-Sn in detail. Progressing from Ge to Sn with increasing Sn content in Ge1−x Sn x , the conduction band inverts with the first valence band (VB) and then with the second VB sequentially, rather than inverting with the latter directly. Correspondingly, a topologically nontrivial surface mode arises in the first inverted band gap. Meanwhile, a fragile Dirac cone appears in the second inverted band gap as a result of the reorganization of the topological surface mode caused by the first VB. The reorganization of the topological surface mode in α-Sn is very similar to the HgTe case. The findings of the present work are helpful for understanding and utilizing of the topological surface mode of α-Sn.

Band structure and end states in InAs/GaSb core-shell-shell nanowires

Quantum wells in InAs/GaSb heterostructures can be tuned to a topological regime associated with the quantum spin Hall effect, which arises due to an inverted band gap and hybridized electron and hole states. Here, we investigate electron-hole hybridization and the fate of the quantum spin Hall effect in a quasi one-dimensional geometry, realized in a core-shell-shell nanowire with an insulator core and InAs and GaSb shells. We calculate the band structure for an infinitely long nanowire using $\mathbf{k \cdot p}$ theory within the Kane model and the envelope function approximation, then map the result onto a BHZ model which is used to investigate finite-length wires. Clearly, quantum spin Hall edge states cannot appear in the core-shell-shell nanowires which lack one-dimensional edges, but in the inverted band-gap regime we find that the finite-length wires instead host localized states at the wire ends. These end states are not topologically protected, they are four-fold degenerate and split into two Kramers pairs in the presence of potential disorder along the axial direction. However, there is some remnant of the topological protection of the quantum spin Hall edge states in the sense that the end states are fully robust to (time-reversal preserving) angular disorder, as long as the bulk band gap is not closed.

Strongly correlated superconductor with polytypic 3D Dirac points

Topological superconductors should be able to provide essential ingredients for quantum computing, but are very challenging to realize. Spin–orbit interaction in iron-based superconductors opens the energy gap between the p-states of pnictogen and d-states of iron very close to the Fermi level, and such p-states have been recently experimentally detected. Density-functional theory predicts existence of topological surface states within this gap in FeTe1−xSex making it an attractive candidate material. Here we use synchrotron-based angle-resolved photoemission spectroscopy and band structure calculations to demonstrate that FeTe1−xSex (x = 0.45) is a superconducting 3D Dirac semimetal hosting type-I and type-II Dirac points and that its electronic structure remains topologically trivial. We show that the inverted band gap in FeTe1−xSex can possibly be realized by further increase of Te content, but strong correlations reduce it to a sub-meV size, making the experimental detection of this gap and corresponding topological surface states very challenging, not to mention exact matching with the Fermi level. On the other hand, the p–d and d–d interactions are responsible for the formation of extremely flat band at the Fermi level pointing to its intimate relation with the mechanism of high-Tc superconductivity in IBS.

Anisotropic High Carrier Mobilities of One-Third-Hydrogenated Group-V Elemental Monolayers

Group-VA elemental monolayers, such as arsenene, antimonene, and bismuthene, are predicted to be wide band gap semiconductors, which are potential candidates for future nanodevices in spintronics and optoelectronics. We employ first-principles calculations to investigate the atomic structures and electronic properties of one-third-hydrogenated (OTH) group-VA elemental monolayers, that is, OTH-X (X = arsenene, antimonene, or bismuthene). Because of the hydrogenation, the threefold rotation symmetry of group-VA elemental monolayers is annihilated. This leads to the anisotropic electronic and optical properties, such as carrier (electron or hole) mobility and light absorbance. The band gaps of OTH-X are also tuned effectively compared to those of pristine group-VA elemental monolayers. Remarkably, OTH-bismuthene (OTH-Bi) shows an energy band gap inversion induced by external compression, implying a topological phase transition. Furthermore, the carrier mobilities of OTH-Bi for electron and hole along the zig-zag direction are on the order of 105 cm2 V–1 s–1, which is comparable to those of graphene. The hole mobilities of OTH-arsenene (OTH-As) and OTH-antimonene (OTH-Sb) along the zig-zag direction can reach as high as 3.8 × 104 and 3.0 × 103 cm2 V–1 s–1, respectively. Our results show that atomically precise functionalization of two-dimensional materials can effectively enhance the intrinsic electrical properties, which may have potential applications in future electronic and spintronic devices.

Electrical tuning of helical edge states in topological multilayers

Mainstream among topological insulators, GaSb/InAs quantum wells present a broken gap alignment for the energy bands which supports the quantum spin Hall insulator phase and forms an important building block in the search of exotic states of matter. Such structures allow the band-gap inversion with electrons and holes confined in adjacent layers, providing a fertile ground to tune the corresponding topological properties. Using a full 3D eight-band method we investigate the inverted band structure of GaSb/InAs/GaSb and InAs/GaSb/InAs multilayers and the behavior of the helical edge states, under the influence of an electric field applied along the growth direction. By tuning the electric field modulus, we induce the change of the energy levels of both conduction and valence bands, resulting in a quantum spin Hall insulator phase where the helical edge states are predominantly confined in the GaSb layer. In particular, we found that InAs/GaSb/InAs has a large hybridization gap of about and, therefore, are promising to observe massless Dirac fermions with a large Fermi velocity. Our comprehensive characterization of GaSb/InAs multilayers creates a basis platform upon which further optimization of III–V heterostructures can be contrasted.

Electrically defined topological interface states of graphene surface plasmons based on a gate-tunable quantum Bragg grating

Abstract A periodic metagate is designed on top of a boron nitride-graphene heterostructure to modulate the local carrier density distribution on the monolayer graphene. This causes the bandgaps of graphene surface plasmon polaritons to emerge because of either the interaction between the plasmon modes, which are mediated by the varying local carrier densities, or their interaction with the metal gates. Using the example of a double-gate graphene device, we discuss the tunable band properties of graphene plasmons due to the competition between these two mechanisms. Because of this, a bandgap inversion, which results in a Zak phase switching, can be realized through electrostatic gating. Here we also show that an anisotropic plasmonic topological edge state exists at the interface between two graphene gratings of different Zak phases. While the orientation of the dipole moments can differentiate the band topologies of each graphene grating, the angle of radiation remains a tunable property. This may serve as a stepping stone toward active control of the band structures of surface plasmons for potential applications in optical communication, wave steering, or sensing.

Electronic structure of wurtzite TlxIn1−xN alloys

The structural and electronic properties of wurtzite TlxIn1−xN materials have been investigated from first principles within the density functional theory (DFT). Band structures were obtained with the modified Becke-Johnson (MBJLDA) approach. A narrow band gap of 63 meV, induced by a strong spin-orbit coupling, is predicted in the hypothetical thallium nitride. The band gap inversion in TlN suggests that this compound is a promising candidate for a topological insulator. The lattice parameters of TlxIn1−xN alloys exhibit a linear behavior as a function of a Tl content x. An incorporation of Tl atoms in these systems leads also to a linear decrease of a band gap. For x>0.3 a very narrow energy gap, analogous to that of the pure TlN, is revealed. The band gap reduction of 26 meV/%Tl is comparable in value to those reported in the literature for dilute Bi-doped GaSb and InSb. The Tl-doped InN systems are promising materials for infrared optoelectronic devices.

Pressure induced topological phase transition in layered Bi2S3.

A large bulk band gap and tunable Dirac carriers are desired for practical device applications of topological insulators. However, most known topological insulators are narrow gap materials and the manipulation of their Dirac surface states is limited by residual bulk charge carriers originating from intrinsic defects. In this study, via density functional theory based first-principles calculations, we predict that a layered hexagonal structure of Bi2S3 is stable, and it becomes a topological insulator under a moderate compressive pressure of about 5.3 GPa. Interestingly, we find that the strength of the spin-orbit interaction in Bi2S3 can be effectively enhanced by the applied pressure. This leads to an increased inverted band gap with pressure, which can reach 0.4 eV with a pressure of 13.7 GPa. Compared to Bi2Se3, intrinsic defects are suppressed in Bi2S3 under both cation- and anion-poor growth conditions. Our calculations predict a new Bi-based topological insulator, and also shed light on control over spin-orbit interactions in Bi2S3 and tuning of its topological properties.

Landau Levels of Double-Weyl Nodes in a Simple Lattice Model

In the Weyl semimetals, a recently discovered class of bulk materials, inverted band gap closes in the first Brillouin zone at topologically protected points of degeneracy called the Weyl nodes. By using the Chern number formalism it is possible to assign to each of the nodes an integer topological charge Q. While around typical Weyl points the energy disperses linearly in all three directions, double-Weyl nodes (with |Q| = 2) exhibit quadratic dispersion in two directions and linear in the third one. We use a simple 2-band tight-binding lattice model to investigate the dispersion of the Landau levels in the presence of quantizing magnetic field in the vicinity of a double-Weyl node. In the long wavelength limit we obtain analytically the expected presence of two chiral levels. In addition, we find numerous level crossings between the non-chiral Landau levels and the chiral ones, a feature which is distinct from the single node case. Calculations for a finite-size sample, both with periodic and hard-wall boundary conditions (the latter corresponding to slab geometry), show that the two chiral levels hybridize in the conduction band with the two lowest non-chiral Landau levels. In the case of slab geometry these four levels are responsible for the formation of a protected surface state.

Theoretical investigations of the structural, electronic and optical properties of Hg1−xCdxS alloys

The structural, electronic and optical properties of mercury cadmium sulfide (Hg[Formula: see text]Cd[Formula: see text]S) alloys with [Formula: see text] = 0.0, 0.25, 0.5, 0.75 are studied using density functional theory (DFT) within full-potential linearized augmented plane wave (FPLAPW) method. We used the local density approximation (LDA), the generalized gradient approximation (GGA), Hubbard-corrected functionals (GGA/LDA[Formula: see text]+[Formula: see text][Formula: see text]) and the modified Becke–Johnson (LDA/GGA)-mjb hybrid potentials to treat the exchange-correlation functional [Formula: see text]. We found that LDA functional predicts better lattice constants than GGA functional. Mercury sulfide (HgS) binary alloy was found to exhibit a semi-metallic behavior using all functional with an inverted band gap close to the experimental value. However, the hybrid functionals were more successful than LDA and GGA functionals to predict the correct electronic structure of Hg[Formula: see text]Cd[Formula: see text]S ternary alloys. The results of the electronic and optical band gaps are consistent for Hg[Formula: see text]Cd[Formula: see text]S ternary alloys.

Dumbbell silicene: a strain-induced room temperature quantum spin Hall insulator

By the generalized gradient approximation in the framework of density functional theory, we find a new silicon allotrope (called dumbbell silicene) with high stability, which can turn a quantum spin Hall insulator with an inverted band gap through tuning external compression strain, just like in previous silicene. However, the obtained maximum topological nontrivial band gap about 12 meV under isotropic strain is much larger than that for previous silicene, and can be further improved to 36 meV by tuning extra anisotropic strain, which is sufficiently large to realize quantum spin Hall effect even at room-temperature, and thus is beneficial to the fabrication of high-speed spintronics devices. Furthermore, we confirm that the boron nitride sheet is an ideal substrate for the experimental realization of the dumbbell silicene under external strain, maintaining its nontrivial topology. These properties make the two-dimensional dumbbell silicene a good platform to study novel quantum states of matter, showing great potential for future applications in modern silicon-based microelectronics industry.

Functionalized Thallium Antimony Films as Excellent Candidates for Large-Gap Quantum Spin Hall Insulator.

Group III-V films are of great importance for their potential application in spintronics and quantum computing. Search for two-dimensional III-V films with a nontrivial large-gap are quite crucial for the realization of dissipationless transport edge channels using quantum spin Hall (QSH) effects. Here we use first-principles calculations to predict a class of large-gap QSH insulators in functionalized TlSb monolayers (TlSbX2; (X = H, F, Cl, Br, I)), with sizable bulk gaps as large as 0.22 ~ 0.40 eV. The QSH state is identified by Z2 topological invariant together with helical edge states induced by spin-orbit coupling (SOC). Noticeably, the inverted band gap in the nontrivial states can be effectively tuned by the electric field and strain. Additionally, these films on BN substrate also maintain a nontrivial QSH state, which harbors a Dirac cone lying within the band gap. These findings may shed new light in future design and fabrication of QSH insulators based on two-dimensional honeycomb lattices in spintronics.

Effect of hydrostatic pressure and uniaxial strain on the electronic structure ofPb1−xSnxTe

The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct semiconductor with a narrow band gap. In contrast to pure lead telluride, tin telluride shows an inverted band characteristic close to the Fermi energy. It will be shown that this particular property can be tuned, first, by alloying PbTe and SnTe and, second, by applying hydrostatic pressure or uniaxial strain. Furthermore, the magnitude of strain needed to switch between the regular and inverted band gap can be tuned by the alloy composition. Thus, there is range of potential usage of Pb$_{1-x}$Sn$_{x}$Te for spintronic applications.