Focus Guide For Physics
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The Institute of Physics (IOP) is a leading scientific society promoting physics and bringing physicists together for the benefit of all. It has a worldwide membership of around 50 000 comprising physicists from all sectors, as well as those with an interest in physics. It works to advance physics research, application and education; and engages with policy makers and the public to develop awareness and understanding of physics.
Its publishing company, IOP Publishing, is a world leader in professional scientific communications. Monolayer materials are one of the hottest topics in condensed matter physics since the experimental fabrications of graphene.
Recently, new classes of monolayer materials have been manufactured experimentally and have attracted much attention. They are the group IV materials including silicene, germanene and stanene, the group V materials such as phosphorene and transition metal dichalcogenides. The group IV monolayers are predicted to be topological insulators, while transition metal dichalcogenides are useful for valleytronics. Monolayer materials may be used as a field-effect transistor and will be a key ingredient in future nanoelectronics. In the past decade, the (re)discovery of graphene by Geim and Novoselov has attracted tremendous attention due to its fascinating and exotic properties.
The Nobel Prize in Physics for 2010 was awarded to them 'for groundbreaking experiments regarding the two-dimensional material graphene'. Typically, atom-thin single layer graphene has opened up a complete new era of 'Fermi–Dirac' Physics. In recent years, research on graphene has further aroused large interest in other two-dimensional materials.
Among these novel materials beyond graphene, its direct cousins, silicene and germanene (the counterparts of silicon and germanium) are of special focus. Studies on monolayer transition-metal di-chalcogenides, particularly, molybdenum di-sulfide (MoS 2), are also gaining attention. At variance with graphene and monolayer MoS 2, which can be peeled off from graphite and the bulk crystal, silicene and germanene do not exist in nature and have to be artificially created; a very exciting endeavor. The low-energy theory of these materials is described by Dirac fermions as in graphene. The salient feature is that spin-orbit interactions are large enough to make materials such as silicene and germanene topological insulators. The challenges to be faced in exploring the physical properties of these 2D materials in-depth will be addressed in this focus collection. Finally, the way to tailor them for a rich palette of potential applications, typically, for next generation nano-electronic/spintronic devices, will be traced.
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:, 3 × 3, with the thickness of Si increasing from monolayer to quad-layer. The structural bistability and tristability of the multilayer silicene structures on Ag surfaces are obtained, where the calculated transition barriers infer the occurrence of the flip-flop motion at low temperature.
The calculated scanning tunneling microscope (STM) images agree well with the experimental observations. We also find the stable existence of 2 × 1 π-bonded chain and 7 × 7 dimer-adatom-stacking fault Si(111)-surface structures on Ag(111), which clearly shows the crossover of silicene-silicon structures for the multilayer Si on Ag surfaces. We further find the absence of the Dirac states for multilayer silicene on Ag(111) due to the covalent interactions of the silicene-Ag interface and Si-Si interlayer.
Instead, we find a new state near the Fermi level composed of π orbitals located on the surface layer of multilayer silicene, which satisfies the hexagonal symmetry and exhibits the linear energy dispersion. By examining the electronic properties of 2 × 1 π-bonded chain structures, we find that the surface-related π states of multilayer Si structures are robust on Ag surfaces.
The effects of biaxial and uniaxial strains on electron–phonon coupling and superconductivity in monolayer phosphorene are systematically investigated by first-principles calculations. It is found that the electron–phonon coupling primarily comes from the low frequency optical phonon modes around, and the biaxial strain gives rise to more a obvious increase in density of states around the Fermi level and phonon softening in the low frequency regime compared to the other two types of uniaxial strain.
Therefore, the electron–phonon coupling is more significantly enhanced by the biaxial strain than the uniaxial strains and the superconducting transition temperature T c increases sharply from 3 K to 16 K at the typical doping concentration n 2D = 3.0 × 10 14cm −2 when the biaxial strain reaches 4.0%. In order to analytically capture and identify peculiarities in the electronic structure of silicene, the Weaire–Thorpe (WT) model, a standard model for treating three-dimensional (3D) silicon, is applied to silicene with a buckled 2D structure.
In the original WT model for four hybridized sp 3 orbitals on each atom along with inter-atom hopping, the band structure can be systematically examined in 3D, where flat (dispersionless) bands exist as well. For examining silicene, here we re-formulate the WT model in terms of the overlapping molecular-orbital (MO) method which enables us to describe flat bands away from the electron–hole symmetric point. The overlapping MO formalism indeed enables us to reveal an important difference: while in 3D the dipersive bands with cones are sandwiched by doubly-degenerate flat bands, in 2D the dipersive bands with cones are sandwiched by triply-degenerate and non-degenerate (nearly) flat bands, which is consistent with the original band calculation by Takeda and Shiraishi. Thus there emerges a picture for why the whole band structure of silicene comprises a pair of dispersive bands with Dirac cones with each of the bands touching a nearly flat (narrow) band at Γ.
We can also recognize that, for band engineering, the bonds perpendicular to the atomic plane are crucial, and that ferromagnetism or structural instabilities are expected if we can shift the chemical potential close to the flat bands. We discuss two-dimensional (2D) topological insulators (TIs) based on planar Bi/Sb honeycombs on a SiC(0001) substrate using first-principles computations. The Bi/Sb planar honeycombs on SiC(0001) are shown to support a nontrivial band gap as large as 0.56 eV, which harbors a Dirac cone lying within the band gap. Effects of hydrogen atoms placed on either just one side or on both sides of the planar honeycombs are examined.
The hydrogenated honeycombs are found to exhibit topologically protected edge states for zigzag as well as armchair edges, with a wide band gap of 1.03 and 0.41 eV in bismuth and antimony films, respectively. Our findings pave the way for using planar bismuth and antimony honeycombs as potential new 2D-TI platforms for room-temperature applications. We derived the effective Hamiltonians for silicene and phosphorene with strain, electric field and magnetic field using the method of invariants. Our paper extends the work of Geissler et al 2013 ( New J. ) on silicene, and Li and Appelbaum 2014 ( Phys. B ) on phosphorene. Our Hamiltonians are compared to an equivalent one for graphene.
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For silicene, the expression for band warping is obtained analytically and found to be of different order than for graphene. We prove that a uniaxial strain does not open a gap, resolving contradictory numerical results in the literature. For phosphorene, it is shown that the bands near the Brillouin zone center only have terms in even powers of the wave vector. We predict that the energies change quadratically in the presence of a perpendicular external electric field but linearly in a perpendicular magnetic field, as opposed to those for silicene which vary linearly in both cases. Preliminary ab initio calculations for the intrinsic band structures have been carried out in order to evaluate some of the parameters. The electronic structure of the 4 × 4 silicene monolayer on a semi-infinite Ag(111) substrate is calculated within density functional theory by using the embedded Green’s function technique.
The present calculation confirms the conclusion of previous studies that the two-dimensional (2D) Dirac bands do not exist on this surface as a result of the symmetry breaking and strong orbital hybridizations between the Si π and Ag sp states. In addition, by making use of the advantage of the semi-infinite calculation in which the energy continuum of the bulk Ag bands is fully reproduced, we investigate details of the silicene-induced electronic states, including not only their energy dispersion with 2D wave vector but also their spectral shape as a function of energy at each. Topological edge states at the boundary of quantum spin Hall (QSH) insulators hold great promise for dissipationless electron transport. The device application of topological edge states has several critical requirements for QSH insulator materials, e.g. A large band gap, appropriate insulating substrates, and multiple conducting channels.

In this paper, based on first-principles calculations, we show that Bi 4Br 4 is a suitable candidate. Single-layer Bi 4Br 4 was recently demonstrated to be a QSH insulator with sizable gap. Here we find that, in multilayer systems, both the band gaps and low-energy electronic structures are only slightly affected by the interlayer coupling. On the intrinsic insulating substrate of bulk Bi 4Br 4, the single-layer Bi 4Br 4 preserves its topological edge states well. Moreover, at the boundary of multilayer Bi 4Br 4, the topological edge states stemming from different single-layers are weakly coupled, and can be fully decoupled by constructing a stair-stepped edge.
The decoupled topological edge states are very suitable for multi-channel dissipationless transport. Our work indicates that an ideal QSH insulator can be prepared by nano-fabricaton on the cleaved surface of layered Bi 4Br 4 single crystal. The temperature-dependent Coulomb screening and excitation spectrum of electrons in silicene are studied by the tight-binding model and the random-phase approximation. With the spin–orbit interaction, monolayer silicene is a narrow-gap semiconductor. At finite temperatures, the interplay between the intraband and interband transitions could lead to an undamped plasmon mode at low frequencies. The plasmon mode only exists in a limited region of temperature and momentum, corresponding to the constrained gap transition. Beyond that region, another damped plasmon mode dominates the excitation spectrum.
The drastic change in the plasmon behavior might be observed experimentally, which could allow for the identification of the spin–orbit energy gap. Using thickness-dependent first-principles electronic structure calculations, we predict that hydrogenated ultra-thin films of tin harbor a new class of two-dimensional (2D) topological insulators (TIs). A single bilayer (BL) tin film assumes a 2D-TI phase, but it transforms into a trivial insulator after hydrogenation. In contrast, tin films with 2 and 3 BLs are found to be trivial insulators, but hydrogenation of 2 to 4 BL films results in a non-trivial TI phase. For 1 to 3 BLs, H-passivation converts the films from being metallic to insulating. Moreover, we examined iodine-terminated tin films up to 3 BLs, and found these to be non-trivial, with the films becoming semi-metallic beyond 1 BL. In particular, the large band gap of 340 meV in an iodine-terminated tin BL is not sustained in the iodine-terminated 2 BL and 3 BL tin films.
We present electronic band structure, Gibbs free energy of formation, and electric field modulation calculations for silicane nanoribbons (NRs), i.e., completely hydrogenated or fluorinated silicene NRs, using density functional theory. We find that although the completely hydrogenated silicene (H-silicane) sheet in the chair-like configuration is an indirect-band-gap semiconductor, a direct band gap can be achieved in the zigzag H-silicane NRs by using Brillouin-zone folding. Compared to H-silicane NRs, the band gaps of completely fluorinated silicene (F-silicane) NRs reduce at least by half. For all silicane NRs considered here, the Gibbs free energy of formation is negative but shows different trends by changing the ribbon width for H-silicane NRs and F-silicane NRs. Furthermore, by analyzing the effect of transverse electric fields on the electronic properties of silicane NRs, we show that an external electric field can make the electrons and holes states spatially separated and even render silicane NRs self-doped. The tunable electronic properties of silicane NRs make them suitable for nanotechnology application. Geometric and electronic structures of silicene on Cu(111) covered with a monolayer of hexagonal boron nitride (h-BN) were investigated by ab initio density functional theory calculations.
We found that a silicene with a regularly buckled configuration is stabilized on h-BN layer stacking commensurately to the Cu(111) substrate. The electronic band structure projected to Si 3p z orbital clearly shows a band crossing similar to a Dirac cone emerging in the band structure of freestanding buckled silicene. This is in contrast to the silicene on Cu(111), in which the Dirac fermion features disappear entirely due to the strong interactions at the interface.
These examples demonstrate that the h-BN monolayer effectively prevents silicene from interacting with the underlying Cu(111) substrate and that the h-BN monolayer on Cu(111) is a promising candidate for use as a substrate on which to realize silicene hosting the Dirac fermion features. We have investigated topological electronic properties of freestanding bilayers of group IV (C, Si, Ge, Sn, and, Pb) and V (As, Sb, and, Bi) elements of the periodic table in the buckled and planar honeycomb structures under isotropic strain using first-principles calculations.
Our focus is on mapping strain driven phase diagrams and identifying topological phase transitions therein as a pathway for guiding search for suitable substrates to grow two-dimensional (2D) topological insulators (TIs) films. Bilayers of group IV elements, excepting Pb, generally transform from trivial metal topological metal TI topological metal trivial metal phase with increasing strain from negative (compressive) to positive (tensile) values. Similarly, among the group V elements, As and Sb bilayers transform from trivial metal trivial insulator TI phase, while Bi transforms from a topological metal to TI phase.
The band gap of 0.5 eV in the TI phase of Bi is the largest we found among all bilayers studied, with the band gap increasing further under tensile strain. Differences in the topological characteristics of bilayers of group V elements reflect associated differences in the strength of the spin–orbit coupling (SOC). We show, in particular, that the topological band structure of Sb bilayer becomes similar to that of a Bi bilayer when the strength of the SOC in Sb is artificially enhanced by a factor of 4. This study provides the first report that As can be a 2D TI under tensile strain. Notably, we found the existence of TI phases in all elemental bilayers we studied, except Pb.
Monolayer transition metal dichalcogenides (TMDs) offer new opportunities for realizing quantum dots (QDs) in the ultimate two-dimensional (2D) limit. Given the rich control possibilities of electron valley pseudospin discovered in the monolayers, this quantum degree of freedom can be a promising carrier of information for potential quantum spintronics exploiting single electrons in TMD QDs. An outstanding issue is to identify the degree of valley hybridization, due to the QD confinement, which may significantly change the valley physics in QDs from its form in the 2D bulk.
Here we perform a systematic study of the intervalley coupling by QD confinement potentials on extended TMD monolayers. We find that the intervalley coupling in such geometry is generically weak due to the vanishing amplitude of the electron wavefunction at the QD boundary, and hence valley hybridization will be well quenched by the much stronger spin–valley coupling in monolayer TMDs and the QDs can well inherit the valley physics of the 2D bulk. We also discover sensitive dependence of intervalley coupling strength on the central position and the lateral length scales of the confinement potentials, which may possibly allow tuning of intervalley coupling by external controls. We examine the predictive capabilities of first-principles theoretical methods to calculate the phonon- and impurity-limited electron mobilities for a number of technologically relevant two-dimensional materials in comparison to experiment. The studied systems include perfect graphene, graphane, germanane and MoS 2, as well as graphene with vacancies, and hydrogen, gold, and platinum adsorbates.
We find good agreement with experiments for the mobilities of graphene ( μ = 2 × 10 5 cm 2 V −1s −1) and graphane ( μ = 166 cm 2 V −1s −1) at room temperature. For monolayer MoS 2 we obtain μ = 225 cm 2 V −1s −1. This value is higher than what is observed experimentally (0.5–200 cm 2 V −1s −1) but is on the same order of magnitude as other recent theoretical results.
For bulk MoS 2 we obtain μ = 48 cm 2 V −1s −1. We obtain a very high mobility of 18 200 cm 2 V −1s −1 for single-layer germanane. The calculated reduction in mobility from the different impurities compares well to measurements where experimental data are available, demonstrating that the proposed method has good predictive capabilities and can be very useful for validation and materials design. We compute the optical conductivity of 2D honeycomb crystals beyond the usual Dirac-cone approximation.
The calculations are mainly based on the independent-quasiparticle approximation of the complex dielectric function for optical interband transitions. The full band structures are taken into account. In the case of silicene, the influence of excitonic effects is also studied. Special care is taken to derive converged spectra with respect to the number of k points in the Brillouin zone and the number of bands.
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In this way both the real and imaginary parts of the optical conductivity are correctly described for small and large frequencies. The results are applied to predict the optical properties reflection, transmission and absorption in a wide range of photon energies. They are discussed in the light of the available experimental data. We have grown an atom-thin, ordered, two-dimensional multi-phase film in situ through germanium molecular beam epitaxy using a gold (111) surface as a substrate. Its growth is similar to the formation of silicene layers on silver (111) templates.
One of the phases, forming large domains, as observed in scanning tunneling microscopy, shows a clear, nearly flat, honeycomb structure. Thanks to thorough synchrotron radiation core-level spectroscopy measurements and advanced density functional theory calculations we can identify it as a √3 × √3 R(30°) germanene layer in conjunction with a √7 × √7 R(19.1°) Au(111) supercell, presenting compelling evidence of the synthesis of the germanium-based cousin of graphene on gold. We study spin and valley transports in junctions composed of silicene and topological crystalline insulators. We consider normal/magnetic/normal Dirac metal junctions where a gate electrode is attached to the magnetic region.
In a normal/antiferromagnetic/normal silicene junction, we show that the current through this junction is valley and spin polarized due to the coupling between valley and spin degrees of freedom, and the valley and spin polarizations can be tuned by local application of a gate voltage. In particular, we find a fully valley and spin polarized current by applying the electric field. In a normal/ferromagnetic/normal topological crystalline insulator junction with a strain induced in the ferromagnetic segment, we investigate valley-resolved conductances and clarify how the valley polarization stemming from the strain and exchange field appears in this junction. It is found that by changing the direction of the magnetization and the potential in the ferromagnetic region, one can control the dominant valley contribution out of four valley degrees of freedom. We also review spin transport in normal/ferromagnetic/normal graphene junctions, and spin and valley transports in normal/ferromagnetic/normal silicene junctions for comparison. Silicene, a monolayer of silicon atoms arranged in honeycomb lattices, can be synthesized on the Ag(111) surface, where it forms several superstructures with different buckling patterns and periodicity. Using scanning tunneling microscopy (STM), we obtained high-resolution images of silicene grown on Ag(111) and revealed its five phases, i.e., 4 × 4 − α, 4 × 4 − β, − α, − β and − γ, some observed for the first time.
For each of the phases, we have determined its atomic structure by comparing the atomic-resolution STM images with theoretical simulation results previously reported. We thus eliminate the contradictions of previous studies on the structural models of various silicene phases supported by the Ag(111) surface. The deposition of silicene on several metals is investigated. For fcc crystals the (111) surfaces while for hexagonal ones the (0001) surfaces are used.
The Ca(111)1 × 1 substrate is found to be the most promising candidate. The silicene adsorption on Ca-functionalized Si(111)1 × 1 and 2 × 1 surfaces is also studied. The 1 × 1 substrates lead to overlayer silicene with hexagonal symmetry and Dirac cones. However, the Dirac points are below the Fermi level, and small energy gaps are opened. In the case of 2 × 1 surfaces, strong lattice relaxation occurs. Only rudiments of conical linear bands remain visible.
Topological crystalline insulators (TCI) have been experimentally manufactured and studied. We propose a minimal tight-binding model for thin films made of TCI on the basis of the mirror and discrete rotational symmetries.
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The basic term consists of the spin–orbit interaction describing a Weyl semimetal, where gapless Dirac cones emerge at all the high-symmetry points in the momentum space. We then introduce the mass term providing gaps to Dirac cones. They simulate the thin films made of the 001, 111 and 110 TCI surfaces. TCI thin films are two-dimensional topological insulators protected by mirror symmetry. The mirror symmetry is broken by introducing an electric field perpendicular to the film. We first note that the band structure can be controlled using the electric field. We then analyze the mirror-Chern number and the edge modes taking into consideration the bulk–edge correspondence, even for.
We also calculate the conductance as a function of. We propose a multi-digit topological field-effect transistor by applying an electric field independently to the right and left edges of a nanoribbon. Our results will open up a new route to topological electronics.
We highlight the fact that two-dimensional (2D) materials with Dirac-like low energy band structures and spin–orbit coupling (SOC) will produce linearly dispersing topologically protected Jackiw–Rebbi modes at interfaces where the Dirac mass changes sign. These modes may support persistent spin or valley currents parallel to the interface, and the exact arrangement of such topologically protected currents depends crucially on the details of the SOC in the material. As examples, we discuss buckled 2D hexagonal lattices such as silicene or germanene, and transition metal dichalcogenides such as. Silicene is a 2D topological insulator due to its fairly large spin–orbital interaction and features a buckled lattice structure that allows one to control the effective mass of Dirac electrons by a perpendicular electric field.
We propose the use of a spatially alternative electric field to generate multiple topologically-protected interface states (TIS) in the bulk silicene. It is shown that when the valley-dependent electron mass (defining the Chern number of an insulating bulk silicene) changes its sign or discontinues due to spatial variation of the electric field, multiple TIS appear in the insulating bulk silicene. The TIS come from the K and valleys and sustain dissipationless valley or spin–valley-dependent currents, which are immune to both the valley-conservation and spin-observation scattering. It is also found that the coupling among TIS due to spatial electron tunneling excites the TIS, and whether there is an excitation gap or not depends on the even or odd TIS number. Our findings may shed light on manufacturing topological electron devices.