Dc conductance of ordered and disordered silicene superlattices

This paper studies the conductance of charge carriers through silicene-based superlattices consisting of monolayer silicene by means of transfer matrix method. At first, we consider the ordered superlattices and drive analytically the transmission probability of Dirac fermions. We show that the number of resonance picks increases with increasing the number of superlattice barriers. In order to the best understand of the appearance of the picks, we exactly studied transmission properties of the silicene superlattice. Also, the effect of disorder on the probability of transmission through the system of various sizes is studied. The short-range correlated disorder is applied on the thickness of electron doped silicene strips as quantum barriers which fluctuates around their mean values. We show that the oscillating conductance as a function of barriers hight suppresses with imposing the disorder in the silicene superlattice. Also, the effect of structural parameters on the conductance of the system is studied.     

Band gap engineering in silicene: A theoretical study of density functional tight-binding theory

In this work, we performed first principles calculations based on self-consistent charge density functional tight-binding to investigate different mechanisms of band gap tuning of silicene. We optimized structures of silicene sheet, functionalized silicene with H, CH₃ and F groups and nanoribbons with the edge of zigzag and armchair. Then we calculated electronic properties of silicene, functionalized silicene under uniaxial elastic strain, silicene nanoribbons and silicene under external electrical fields. It is found that the bond length and buckling value for relaxed silicene is agreeable with experimental and other theoretical values. Our results show that the band gap opens by functionalization of silicene. Also, we found that the direct band gap at K point for silicene changed to the direct band gap at the gamma point. Also, the functionalized silicene band gap decrease with increasing of the strain. For all sizes of the zigzag silicene nanoribbons, the band gap is near zero, while an oscillating decay occurs for the band gap of the armchair nanoribbons with increasing the nanoribbons width. At finally, it can be seen that the external electric field can open the band gap of silicene. We found that by increasing the electric field magnitude the band gap increases.     

Physics and chemistry of silicene nano-ribbons

We review our recent discovery of silicene in the form of silicon nano-ribbons epitaxially grown on silver (1 1 0) or (1 0 0) surfaces, which paves the way for the growth of graphene-like sheets. We further draw some perspectives for this unique novel material upon mild hydrogenation.     

Morse parameters for the interaction of metals with graphene and silicene

We present Morse parameters for the interaction of graphene and silicene surfaces with the atoms of practically important metals Ni, Ag, and Li. The parameters' values are derived from the dispersion corrected density functional calculations. Two possible cases of $s{p}^2$-hybridized C/Si atoms in the unbroken graphene/silicene sheets and sp-hybridized atoms near the vacancies are considered. Proposed Morse parameters' sets reproduce binding energies, bond lengths and oscillation frequencies of metal atoms adsorbed on the hollow positions over the rings of C₆₀ and Si₆₀ fullerenes. They also reproduce well the same quantities for the substituted C₅₉M and Si₅₉M fullerenes (M?=?Ni, Ag, Li).     

Photoinduced anisotropic edge states and signatures of nonequilibrium spin polarization in silicene nanoribbons

Most topological phase transitions are accompanied by the emergence of surface/edge states with spin dependence. Usually, the quantized Hall conductivity cannot characterize the anisotropic transports and spin dependence of topological states. Here, we study the intricate topological phase transition and the anisotropic behavior of edge states in silicene nanoribbon submitted to an electric field or/and a light irradiation. It is interesting to find that a circularly polarized light can induce a type-II quantum anomaly Hall phase, which is manifested as the high Chern number and the strong anisotropic edge states. Besides the measurement of the quantized Hall conductivity, we further propose to probe these topological phase transitions and the anisotropy of edge states by measuring the current-induced nonequilibrium spin polarization. It is found that the spin polarization exhibits more signatures about the behavior of surface/edge states, beyond the quantized Hall conductivity, especially for spin-dependent transports with different velocities.     

Hydrogenated silicene based magnetic junction with improved tunneling magnetoresistance and spin-filtering efficiency

In this paper, hydrogenation is used for the generation of band gap in silicene and the hydrogenated silicene is then studied for its spintronic application. Upon hydrogenation, silicene transforms into a wide band gap material with a band gap of 3.32 eV. Parameters like magneto-resistance and spin-filtering efficiency of magnetic tunnel junction (MTJ) with CrO₂ as semi-metallic electrodes and hydrogenated silicene as scattering region are found to increase compared to pristine silicene as scattering region. The simulation results show that the magneto-resistance of hydrogenated silicene remains above 85% (higher than the pristine counterpart) for the entire bias range. In addition, the spin-filtering efficiency in hydrogenated silicene reaches a value as high as 96% whereas in case of pristine silicene it remains below 90% for the entire bias range.     

Electronic properties and STM images of vacancy clusters and chains in functionalized silicene and germanene

Electronic properties and STM topographical images of X (=F, H, O) functionalized silicene and germanene have been investigated by introducing various kind of vacancy clusters and chain patterns in monolayers within density functional theory (DFT) framework. The relative ease of formation of vacancy clusters and chain patterns is found to be energetically most favorable in hydrogenated silicene and germanene. F- and H-functionalized silicene and germanene are direct bandgap semiconducting with bandgap ranging between 0.1–1.9 eV, while O-functionalized monolayers are metallic in nature. By introducing various vacancy clusters and chain patterns in both silicene and germanene, the electronic and magnetic properties get modified in significant manner e.g. F- and H-functionalized silicene and germanene with hexagonal and rectangle vacancy clusters are non-magnetic semiconductors with modified bandgap values while pentagonal and triangle vacancy clusters induce metallicity and magnetic character in monolayers; hexagonal vacancy chain patterns induce direct-to-indirect gap transition while zigzag vacancy chain patterns retain direct bandgap nature of monolayers. Calculated STM topographical images show distinctly different characteristics for various type of vacancy clusters and chain patterns which may be used as electronic fingerprints to identify various vacancy patterns in silicene and germanene created during the process of functionalization.     

Structural and electronic properties of a single C chain doped zigzag silicene nanoribbon

The structural and electronic properties of zigzag edge silicene nanoribbons (ZSiNRs) doped with a single C chain have been studied by first-principles projector augmented wave (PAW) potential within the density function theory (DFT) framework. The results show that the C chain is almost close to a straight one which results in a transverse contraction near C chain and thus the ribbon width. The C–Si and Si–H bonds are typical ionic bonds while the C–H bond is a covalence bond. ZSiNRs doped with a single C chain are all metallic independent of the position of the C chain. All these results have been explained satisfactory from the electronegativity difference and the bound force to the electrons because of the atom radius difference between the elements.     

Controllable spin transport in dual-gated silicene

Based on the dual-gated silicene, we have evaluated theoretically the spin-dependent transport in lateral resonant tunneling structure. By aligning the completely valley-polarized beam with spin-resolved well state in concerned structure, large spin polarization can be expected owing to spin-dependent resonant tunneling mechanism. Under the gate electric field modulation, the forming quantum well state can be externally manipulated, triggering further the emergence of externally-controllable spin polarization. Importantly, integrating the considered structure with a proper valley-filter, which might be constructed from valley-contrasting physics as that in graphene valleytronics, completely-polarized spin beam can also be attained without the assistance of ferromagnetic component, providing thus some profitable strategies to develop nonmagnetic spintronic devices residing on silicene.