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Register a new userStructural Tristability and Deep Dirac States in Bilayer Silicene on Ag(111) Surfaces
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We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the monolayer silicene in the past [Chen et al., Phys. Rev. Lett. 110, 085504 (2013)] is identified as the bilayer silicene on the Ag(111) surface. The identification is based on our accurate density-functional calculations in which three approximations, the local density approximation, the generalized-gradient approximation, and the van-der-Waals-density-functional approximation, to the exchange-correlation energy have been carefully examined. We find that the structural tristability exists for the rt3 x rt3 bilayer silicene. The calculated energy barriers among the three stable structures are in the range of 7 - 9 meV per Si atom, indicating possible flip-flop motions among the three. We have found that the flip-flop motion between the two of the three structures produces the honeycomb structure in the STM images, whereas the motion among the three does the 1 x 1 structure. We have found that the electron states which effectively follow Dirac equation in the freestanding silicene couple with the substrate Ag orbitals due to the bond formation, and shift downwards deep in the valence bands. This feature is common to all the stable or metastable silicene layer on the Ag(111) substrate.
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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.
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: $sqrt{3}timessqrt{3}$, $3times3$, $sqrt{7}timessqrt{7}$ 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 STM images agree well with the experimental observations. We also find the stable existence of $2times1$ $pi$-bonded chain and $7times7$ 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 silicene-Ag interface and Si-Si interlayer. Instead, we find a new state near Fermi level composed of $pi$ orbitals locating on the surface layer of $sqrt{3}timessqrt{3}$ multilayer silicene, which satisfies the hexagonal symmetry and exhibits the linear energy dispersion. By examining the electronic properties of $2times1$ $pi$-bonded chain structures, we find that the surface-related $pi$ states of multilayer Si structures are robust on Ag surfaces.
Silicene, analogous to graphene, is a one-atom-thick two-dimensional crystal of silicon which is expected to share many of the remarkable properties of graphene. The buckled honeycomb structure of silicene, along with its enhanced spin-orbit coupling, endows silicene with considerable advantages over graphene in that the spin-split states in silicene are tunable with external fields. Although the low-energy Dirac cone states lie at the heart of all novel quantum phenomena in a pristine sheet of silicene, the question of whether or not these key states can survive when silicene is grown or supported on a substrate remains hotly debated. Here we report our direct observation of Dirac cones in monolayer silicene grown on a Ag(111) substrate. By performing angle-resolved photoemission measurements on silicene(3x3)/Ag(111), we reveal the presence of six pairs of Dirac cones on the edges of the first Brillouin zone of Ag(111), other than expected six Dirac cones at the K points of the primary silicene(1x1) Brillouin zone. Our result shows clearly that the unusual Dirac cone structure originates not from the pristine silicene alone but from the combined effect of silicene(3x3) and the Ag(111) substrate. This study identifies the first case of a new type of Dirac Fermion generated through the interaction of two different constituents. Our observation of Dirac cones in silicene/Ag(111) opens a new materials platform for investigating unusual quantum phenomena and novel applications based on two-dimensional silicon systems.
We present the ballistic quantum transport of a p-n-p bilayer silicene junction in the presence of spin-orbit coupling and electric field using a four-band model in combination with the transfer-matrix approach. A Mexican-hat shape of the low-energy spectrum is observed similarly to bilayer graphene under an interlayer bias. We show that while bilayer silicene shares some physics with bilayer graphene, it has many intriguing phenomena that have not been reported for the latter. First, the confined state producing a significantly non-zero transmission in Mexican hat. Second, the cloaking of the Mexican-hat confined state is found. Third, we observe that the Mexican-hat cloaking results in a strong oscillation of conductance when the incident energy is below the potential height. Finally, unlike monolayer silicene, the conductance at large interlayer distances increases with the rise of electric field when the incident energy is above the potential height.
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy excitations in silicene is almost preserved in the presence of silicon substrate passivated by various halogens. Nevertheless, the combined effects of charge transfer into the substrate, stretching of bonds between silicon atoms, and symmetry breaking which originates from van der Waals interaction, result in a gap $E_{g1}$ in the spectrum of the embedded silicene. We further take the spin-orbit interaction into account and obtain its strength and the resulting enhancement in the gap $E_{g2}=2lambda$. Both $E_{g1}$ and $E_{g2}$ which contribute to the total gap, vary significantly when different halogen atoms are used for the passivation of the Si surface and for the case of iodine, they have very large values of $70$ and $23$ meV, respectively. To examine the topological properties, we calculate the projected band structure of silicene from which the tight binding parameters of the low-energy effective Hamiltonian are obtained by fitting. Our results based on Berry curvature and $mathbb{Z}_2$ invariant reveals that silicene on halogenated Si substrates has a topological insulating state which can survive even at room temperature for the substrate with iodine and bromine at the surface. Similar to the free standing silicene, by applying a perpendicular electric field and at a certain critical value which again depends on the type of halogens, the gap closes and silicene undergoes a transition to a trivial insulating state. As a key finding, we see that the presence of halogenated substrate except for the case of fluorine enhances the robustness of the topological phases against the vertical electric field and most probably other external perturbations.
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