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.     

Photoluminescence from ordered and disordered Si-SiGe superlattices

Ordered (Ord-SL) and disordered (Dis-SL) Si-SiGe superlattices are grown using ultrahigh vacuum chemical vapour deposition (UHVCVD). The results of cross-sectional transmission electron microscopy (XTEM) and high-resolution double crystal x-ray diffraction (HRXRD) indicate that high quality Si-SiGe superlattices can be achieved. Well-defined band-edge excitonic luminescence is observed for the Si_0.86Ge_0.14-Si superlattice. Stronger phosoluminescence (PL) is observed for the Si-SiGe disordered superlattice compared with the corresponding Si-SiGe ordered superlattice. Furthermore, PL peak energy of the Dis-SL shifts to lower value with respect to the peak position of the corresponding Ord-SL. The stronger intensity of the no-phonon (NP) peak and the red shift of the PL peak are possibly a result of two probable mechanisms: (i) the tunnelling effect and (ii) the formation of localized states.     

Multiple modes of surface plasmonic polaritons in transversely-truncated metal/dielectric superlattices

The surface plasmonic polariton (SPP) of a transversely-truncated metal/dielectric superlattice (SL) structure has been solved with an approximate method. The effect of inter-layer interfaces in the SL is taken into consideration efficiently in comparison with the effective-medium method. The silver/air and silver/SiO₂ SLs with a shorter period are regarded as two specific examples in numerical calculation. A series of separated SPP modes are found and highly localized at the surface, and the highest-frequency mode is the only one also predicated by the effective-medium method. These results obviously show the effect of inter-layer interfaces in the case of short period, whilst the reliability and limitation of the effective-medium method is presented as well. Because the skin depths of the modes are extremely small, the SLs can be used as ideal surface-wave waveguides.     

Electronic and magnetic properties of silicene nanoflakes by first-principles calculations

The geometric, electronic, and magnetic properties of silicene nanoflakes (SiNFs) and corresponding two-dimensional (2D) framework assembled by SiNFs are studied by first-principles calculations. We find that the hexagonal SiNFs exhibit semiconducting behavior, while the triangular SiNFs is magnetic. Although the triangular SiNFs linked directly is antiferromagnetic, the system linked with an odd-number Si chains can exhibit ferromagnetic (FM) behavior, which is ascribed to anti-parallel spin rule on Si atoms, consistent with the Lieb–Mattis criterion. More interestingly, the 2D framework composed of triangular SiNFs linked by a Si atom shows a half-metallic character with an integer magnetic moment. These results provide a better understanding for silicene-based nanoflakes, and expect to pave an avenue to assemble FM silicon materials in spintronics.     

Electrical conductance from the Fowler-Nordheim tunneling

Electrical conductance, including its normalized version, is discussed quantitatively in the context of the Fowler-Nordheim tunneling by considering ballistic electron transport through a generic insulating layer. This discussion is applicable to several nanostructures as, for example, nanowires as well as to specific problems in electron optics.     

Carrier confinement in disordered GaAs/AlAs superlattices probed by capacitance–voltage experiments

The effects of the intentional disorder in (GaAs)_m/(AlAs)₆ superlattices were studied using transport techniques. Evidences of a strong electron localization in the superlattices even in the presence of extend states were found. We interpret this result taking into account the disorder which causes the local breakdown of the coherence of the miniband transport and, therefore, give rise to the electron localization. In order to support our experiments, we numerically calculate the capacitance–voltage characteristics of the superlattices and the results were found in good agreement with the measured ones.     

掺杂对硅烯的性能影响

硅烯是单原子层的硅薄膜,具有类石墨烯结构.因此拥有与石墨烯相似的各种奇特的热学、化学、光学和电学性质.近年来,硅烯引起了研究者的广泛关注,作为一种新型的二维狄拉克电子材料,硅烯在理论计算和实验上都取得了不少新的进展.本文主要在前人对硅烯实施边缘钝化、掺杂、外加电场、加应力或者表面官能团修饰和吸附等研究的情况下,结合当前硅烯的研究发展趋势,重点研究了不同掺杂对硅烯性质的影响,并探讨硅烯在未来硅基电子器件的应用前景.     

Spin transport investigation of two type silicene nanoribbons heterostructure

Based on first principles calculation method, we design and investigate the spin transport properties of two type heterostructures based on zigzag silicene nanoribbons (ZSiNRs). The first one consists of hydrogen-terminated ZSiNR (ZSiNR-H) and Rx-terminated ZSiNR (ZSiNR-Rx), here, Rx = O, S, P. The rectification behavior can be observed for heterostructures consisting of ZSiNR-H and ZSiNR-O (ZSiNR-S). The second one can be fabricated with a ZSiNR-Rx central scatter region between two ZSiNR-H electrodes. The results show that this device could maintain its good spin filtering effect for ZSiNR-O model in parallel (P) and antiparallel (AP) spin configuration with large bias range. Then we further investigate the spin-dependent transport with various length of ZSiNR-O region, and find that better spin filtering effect (near 100% spin polarization) can be observed for longer ZSiNR-O region. ZSiNR-S model show analogous spin filtering effect. However, neither rectification behavior nor spin filtering effect arise for ZSiNR-P models.     

First-principles studies of the hydrogenation effects in silicene sheets

Using density functional theory (DFT) with both the generalized gradient approximation (GGA) and hybrid functionals, we have investigated the structural, electronic and magnetic properties of a two-dimensional hydrogenated silicon-based material. The compounds, i.e. silicene, full- and half-hydrogenated silicene, are studied and their properties are compared. Our results suggest that silicene is a gapless semimetal. The coverage and arrangement of the absorbed hydrogen atoms on silicene influence significantly the characteristics of the resulting band structures, such as the direct/indirect band gaps or metallic/semiconducting features. Moreover, it is interesting to see that half-hydrogenated silicene with chair-like structure is shown to be a ferromagnetic semiconductor.     

掺杂硅烯吸附CO分子的第一性原理研究

硅烯具有独特的电子、光学、热学、力学以及量子特性,在电子器件、电极材料、储氢材料、催化剂和气体传感器等领域有巨大的潜在应用价值.本文采用基于密度泛函理论的第一性原理计算方法,利用Materials Studio软件中的CASTEP程序包对硅烯与CO分子之间的吸附行为进行了研究.重点研究了硅烯掺杂方式、CO分子吸附构型及硅烯空位缺陷浓度对CO分子吸附的影响,研究结果表明：1)空位缺陷硅烯对CO分子的吸附能力最强;2)碳原子垂直朝向空位缺陷硅烯更有利于CO分子的吸附;3)硅烯对CO分子的吸附能力随其空位浓度的增加显著增强;4)空位硅烯向CO分子转移电荷,电荷转移量与二者的吸附作用强弱呈正相关.该研究可为硅烯基CO气体传感器的设计提供理论指导.     

Field-modulated low-energy electronic and optical properties of armchair silicene nanoribbons

The tight-binding model including spin–orbit coupling is used to study electronic and optical properties of armchair silicene nanoribbons (ASiNRs) in electric fields. Perpendicular electric field monotonically increases band-gap, the DOS, and absorption frequency and strength. It does not change spin-degeneracy, edge-states, and optical selection rule. However, parallel electric field strongly modulates energy dispersions resulting in oscillatory band-gaps, shift in edge-states, and destruction of spin-degeneracy. It induces more transition channels and constructs new selection rules that exhibits richer optical spectra. Modulations of electronic and optical properties of ASiNRs have strong dependence on the direction of electric field and nanoribbon's geometry.     

Boron carbon nanotube superlattices: Geometry, electronic structure and quantum conductance

The stable boron carbon nanotube superlattices (BCNTSLs) that are constructed by periodically connecting carbon nanotube (CNT) and boron nanotube (BNT) with different lengths and diameters are predicted by employing the density functional first-principles calculations. The geometrical and electronic structures as well as quantum conductance of BCNTSLs are studied. It is found that the superlattices can be metallic or semiconducting depending on tube diameters and the ratio of BNT to CNT segments in a periodic unit. The confined states in the superlattice are observed. The present study could offer a useful way for designing some functional nanodevices.     

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.     

Dc breakdown of low pressure gas in long tubes

The gas breakdown was experimentally investigated in dc electrical field in long discharge tubes. The measurements were performed in the tube of radius R=4 mm, whereas the inter-electrode gap values varied in the range L=2-230 mm. The conventional Paschen law was shown to hold in short discharge tubes for which L/R?1. At L/R>1 the breakdown curves Udc(p) are shifted not only to lower pressure p values but also to higher dc voltage Udc values with the gap value increasing, i.e., one must employ the modified law of gas breakdown Udc(pL,L/R). However in long tubes the breakdown curve pattern experiences qualitative changes. At L/R>20 increasing L makes the dc breakdown curves to shift to higher Udc values, their minima being observed almost at the same gas pressure value. That is, for small gaps with increasing distance between the electrodes, the breakdown curves shift to the left on the scale of the gas pressure at a constant voltage at the minimum, and for long tubes with increasing distance between the electrodes, the breakdown curves shift upward on the scale of the voltage with the same gas pressure at the minimum. Theoretical treatment reveals that for gas breakdown in a long tube the rates of ionization via electron impact and diffusion loss to the tube wall must be equal.     

A first principle calculation of electronic and dielectric properties of electrically gated low-buckled mono and bilayer silicene

The structural, electronic and dielectric properties of mono and bilayer buckled silicene sheets are investigated using density functional theory. A comparison of stabilities, electronic structure and effect of external electric field are investigated for AA and AB-stacked bilayer silicene. It has been found that there are no excitations of electrons i.e. plasmons at low energies for out-of-plane polarization. While for AB-stacked bilayer silicene 1.48 eV plasmons for in-plane polarization is found, a lower value compared to 2.16 eV plasmons for monolayer silicene. Inter-band transitions and plasmons in both bilayer and monolayer silicene are found relatively at lower energies than graphene. The calculations suggest that the band gap can be opened up and varied over a wide range by applying external electric field for bilayer silicene. In infra-red region imaginary part of dielectric function for AB-stacked buckled bilayer silicene shows a broad structure peak in the range of 75–270 meV compared to a short structure peak at 70 meV for monolayer silicene and no structure peaks for AA-stacked bilayer silicene. On application of external electric field the peaks are found to be blue-shifted in infra-red region. With the help of imaginary part of dielectric function and electron energy loss function effort has been made to understand possible interband transitions in both buckled bilayer silicene and monolayer silicene.     

Millimetre-wave negative differential conductance in GaInAs/AlInAs semiconductor superlattices

We report microwave and temporal measurements on nonlinear transport in GaInAs/AlInAs superlattice n⁺n⁻n⁺diodes. The superlattices have wide minibands, wider than 80 meV. The microwav experiments are performed for 0–65 GHz. The diodes exhibit reflection gain up to 65 GHz over a bias-dependent Hakki resonance. The temporal experiments use electro-optic sampling to push the measurement range beyond 200 GHz. Harmonics of the fundamental Hakki resonance are observed up to order three at 150 GHz. A simple admittance model for negative differential conductance devices accounts for the results in both experimental approaches. They are in agreement with miniband transport and demonstrate superlattice negative differential conductance far in the millimetre-wave domain.     

Quantum capacitance in monolayers of silicene and related buckled materials

Silicene and related buckled materials are distinct from both the conventional two dimensional electron gas and the famous graphene due to strong spin orbit coupling and the buckled structure. These materials have potential to overcome limitations encountered for graphene, in particular the zero band gap and weak spin orbit coupling. We present a theoretical realization of quantum capacitance which has advantages over the scattering problems of traditional transport measurements. We derive and discuss quantum capacitance as a function of the Fermi energy and temperature taking into account electron–hole puddles through a Gaussian broadening distribution. Our predicted results are very exciting and pave the way for future spintronic and valleytronic devices.