Electronic Structure Of Silicene Research Articles

Evolution of the topological properties of two-dimensional group IVA materials and device design.

Two-dimensional group IVA materials (graphene, silicene, germanene, stanene, and plumbene) are promising candidates for realization of the quantum spin Hall effect and for future device applications. We employ density functional theory, tight-binding models, and a Green's function method to systematically investigate their topological properties. From graphene to plumbene, the strength of spin-orbit coupling and the bulk gap increases with increasing atomic mass, and plumbene, as a normal insulator, is totally different from the other four materials, whose ground states are topological insulators. Through detailed analyses of orbital character weights and the evolution of low-energy states around the Γ point, we explain why plumbene is so different. Our quantum transport calculations also indicate that there exist electronic transport channels along edges within the bulk gap of topological insulators. By investigating the effects of external fields on the electronic structures of silicene, germanene, and stanene, we reveal a rich phase diagram and propose two filters with nearly 100% spin polarization. In addition, we present a theoretical design for a spin twister, based on curved two-dimensional topological insulators.

Silicene, silicene derivatives, and their device applications.

Silicene, the ultimate scaling of a silicon atomic sheet in a buckled honeycomb lattice, represents a monoelemental class of two-dimensional (2D) materials similar to graphene but with unique potential for a host of exotic electronic properties. Nonetheless, there is a lack of experimental studies largely due to the interplay between material degradation and process portability issues. This review highlights the state-of-the-art experimental progress and future opportunities in the synthesis, characterization, stabilization, processing and experimental device examples of monolayer silicene and its derivatives. The electrostatic characteristics of the Ag-removal silicene field-effect transistor exhibit ambipolar charge transport, corroborating with theoretical predictions on Dirac fermions and Dirac cone in the band structure. The electronic structure of silicene is expected to be sensitive to substrate interaction, surface chemistry, and spin-orbit coupling, holding great promise for a variety of novel applications, such as topological bits, quantum sensing, and energy devices. Moreover, the unique allotropic affinity of silicene with single-crystalline bulk silicon suggests a more direct path for the integration with or revolution to ubiquitous semiconductor technology. Both the materials and process aspects of silicene research also provide transferable knowledge to other Xenes like stanene, germanene, phosphorene, and so forth.

Electronic structure of silicene: effects of the organic molecular adsorption and substrate

The band gap in silicene is opened by the TTF adsorption and silicane substrate pairing, and the high carrier mobility is retained.

Band structure of silicene in the tight binding approximation

The electronic structure of silicene is simulated by the tight binding method with the basis sp3d5s*. The results are in good agreement with ab initio calculations. The effective Hamiltonian of silicene in the vicinity of the Dirac point is constructed by the method of invariants. Silicon atoms in silicene are located in two parallel planes displaced perpendicularly to each other by Δz; the energy spectrum essentially depends on this displacement. Using the tight binding technique, the coefficients of the effective Hamiltonian are determined for various values of Δz.

Loss of Linear Band Dispersion and Trigonal Structure in Silicene on Ir(111).

The structure of silicene/Ir(111) was examined on the basis of density functional theory. We have found that Ir(111) preserves the 2D character of silicene but significantly distorts its structure from the trigonal one expected for an isolated silicene. The electronic structure of silicene is strongly hybridized with that of Ir(111) so that silicene on Ir(111) loses its linear band dispersion around the Fermi level, giving rise to a metallic band structure; however, silicene/Ir(111) exhibits a hidden linear-dispersive band, which is related to the linear-dispersive conduction band of an isolated silicene.

First-principles calculations study of Na adsorbed on silicene

Geometry, electronic structure, and diffusion properties of Na atom on the pristine and single vacancy-defected silicene sheet have been systematically investigated by using density functional theory with generalized gradient approximation. The most stable positions of Na atom on the perfect and the defected silicene sheet are determined, and four diffusion paths have been explored. The minimum diffusion barrier of Na atom is 0.25eV on pristine silicene, and 1.44eV on single vacancy-defected silicene sheet. The vacancy exhibits a more significant influence than the adsorption of the Na atom on the electronic structure of silicene.

Flat bands in the Weaire–Thorpe model and silicene

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 sp3 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.

Atomic and electronic structures of silicene and germanene on GaAs(111)

By using first-principles method in the density-functional theory, we clarify the atomic and electronic structures of silicene and germanene on 1×1 GaAs(111). We find stable structures for silicene and germanene on both the As-terminated and Ga-terminated GaAs surfaces. The structures of silicene and germanene are similar to those of the free-standing ones, which present a honeycomb-hexagonal geometry. The cohesive energies of silicene and germanene on both As and Ga sides of GaAs surfaces are comparable to those of their bulk structures and/or those on Ag(111) substrates which have been widely observed in experiment, showing the possibility of synthesizing them on both sides of GaAs surfaces in experiment. The corresponding binding energies are in a range of 0.56-1.37 eV per Si (Ge) atom, 10 times larger than the usual van der Waals interaction, showing the covalent interaction between silicene (germanene) and GaAs surfaces. The band structure calculations show that such a covalent interaction induces the absence of Dirac electrons for silicene and germanene on GaAs surfaces. We then explore the method of recovering the Dirac electrons by using hydrogen (H) intercalation. It is found that the intercalated H atoms are chemically bonded to GaAs surface, and the silicene (germanene) shifts upward distance from GaAs surface increasing from 2.50-2.58 Å to 3.49-3.86 Å, where a covalent van-der-Waals interaction transition happens between silicene (germanene) and GaAs surface. Moreover, the distances between silicene (germanene) and H atoms are 30% and 8% larger than the atomic-radius sum of Si (Ge) and H on As-terminated and Ga-terminated GaAs surfaces, respectively. This shows that the interaction between silicene (germanene) and H on the As-terminated GaAs surface is obviously weaker than the typical covalent interaction, while on the Ga-terminated GaAs surface, it is comparable to the typical covalent interaction. This difference is induced by the difference in electronegativity between As and Ga atoms. We further find that the H intercalation recovers the Dirac electrons well on the As-terminated GaAs(111) due to the weaker Si (Ge)-H interaction, while it does not on the Ga-terminated GaAs(111) due to the stronger Si (Ge)-H interaction. The results are confirmed by performing calculations for silicene (germanene) on larger GaAs(111) surfaces, i.e., the 3×3 GaAs surface. Our study provides the theoretical basis for the preparation and application of silicene and germanene on semiconductor surfaces.

The effects of thermal and electric fields on the electronic structures of silicene

We have investigated the effects of thermal and electric fields on the electronic properties of silicene. The effects were studied by a statistical analysis of canonical ensembles combined with the tight binding method. The tight binding parameters of silicene were obtained by fitting with the first principles results. We analysed the statistics of the gaps, the masses of the Dirac fermions and the effective speeds of light as a function of the cell dimension N. We show that the symmetry breaking caused by the buckling disorder in the thermal field alters the band structures of the silicene with small cells greatly. However, the buckling variation of any atom is compensated by other atoms in a large cell. Thus the band structure features near the Fermi energy in the pristine silicene are still protected by the sublattice symmetry in the thermal field. Moreover, the thermal field enhances the effect of the electric field to generate a band gap. The randomly buckled silicene needs a much smaller electric field than the pristine silicene. The higher temperature corresponds to a larger gap under the same electric field. All these features make silicene a better candidate for electronic devices at ambient temperature.

Electronic Structures of Silicene Doped with Galium: First Principle study

Following the success of graphene which possesses unique and superior properties, 2D material other than graphene become centre of interest of material scientists.Silicene, which has the same crystal structure as graphene but consist of silicon atoms rather than carbon become intriguing material due to domination of silicon as main material of electronic component. It is common to enhance electronic properties of semiconductor by adding dopant atoms. The electronic properties of Silicene doped with Gallium are investigated using first principle calculation based on density functional theory (DFT).Ga doping changes character of silicene from semimetal to conductor except silicene with Ga doping on S-site (Ga atom substitutes one Si atom) which lead to semiconductor.

Observation of a Flat Band in Silicene

The electronic structure of silicene on Ag(111) is studied by scanning tunneling microscopy and angle resolved photoemission spectroscopy. A flat band at 0.9 eV below the Fermi level is revealed. We find that the flat band is strongly suppressed near atomic defects, domain boundaries and step edges compared to that on the flat terraces. The discovery of the flat band and its sensitivity to local perturbations provides a new way to manipulate the electronic structure and properties of silicene.

Electronic decoupling by h-BN layer between silicene and Cu(111): A DFT-based analysis

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 3pz 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.

Effects of silver adatoms on the electronic structure of silicene

Abstract This paper presents the adsorption of Ag adatoms on silicene surface using first-principles plane wave calculations within density functional theory. It is obtained that silver adatoms form strong bonds with the silicene yielding significant binding energies. The bare silicene, which is a nonmagnetic semimetal, becomes either nonmagnetic metal or semiconductor depending on the number of adsorbed silver atoms. Because of the charge transfer from adatoms to silicene, bonding and antibonding π bands crossing linearly at the Fermi level shift 0.35 eV below the Fermi level for both single and trimer Ag adsorption. Ag dimer adsorbed silicene becomes a narrow gap semiconductor with Eg = 0.112 eV.

Electronic structure of silicene on Ag(111): Strong hybridization effects

The electronic structure of the recently synthesised (3x3) reconstructed silicene on (4x4) Ag(111) is investigated by first-principles calculations. New states emerge due to the strong hybridization between silicene and Ag. Analyzing the nature and composition of these hybridized states, we show that i) it is possible to clearly distinguish them from states coming from the Dirac cone of free-standing silicene or from the sp-bands of bulk Ag and ii) assign their contribution to the description of the linearly dispersing band observed in photoemission. Furthermore, we show that silicene atoms contribute to the Fermi level, which leads to similar STM patterns as observed below or above the Fermi level. Our findings are crucial for the proper interpretation of experimental observations.

Absence of Dirac Electrons in Silicene on Ag(111) Surfaces

We report first-principles calculations that clarify stability and electronic structures of silicene on Ag(111) surfaces. We find that several stable structures exist for silicene/Ag(111), exhibiting a variety of images of scanning tunneling microscopy. We also find that Dirac electrons are {\em absent} near Fermi energy in all the stable structures due to buckling of the Si monolayer and mixing between Si and Ag orbitals. We instead propose that either BN substrate or hydrogen processing of Si surface is a good candidate to preserve Dirac electrons in silicene.

Electronic structure and quasiparticle bandgap of silicene structures

We report first-principles results on the electronic structure of silicene. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by including many-electron effects. However, the other two recently proposed silicene structures exhibit a finite bandgap, indicating that they are gapped semiconductors instead of expected Dirac-fermion semimetals. This finite bandgap is preserved with the Ag substrate included. Moreover, our GW calculation reveals enhanced many-electron effects in these two-dimensional structures. Finally, the bandgap of the latter two structures can be tuned in a wide range by applying strain.

The electronic structure of silicene on Ag(111)

The electronic structure of silicene on Ag(111)