Electronic properties of the hetero-structures consisting of silicene, graphene and BN monolayers under the influence of an electric field were investigated using density functional theory. With no electric field, both silicene/graphene and silicene/BN were shown to have a finite gap of about ∼50 meV, though silicene is a zero-gap two-dimensional material. Application of the field perpendicular...

Understanding the oxidation of silicon has been critical to the success of all types of silicon materials, which are the cornerstones of modern silicon technologies. For the recent experimentally obtained two-dimensional silicene, oxidation should also be addressed to enable the development of silicene-based devices. Here we focus on silicene oxides (SOs) that result from the partial or full ox...

Hydrogen storage and release are two essential parameters that define the efficiency of a hydrogen storage medium. Herein, we investigate the effects of the external electric field F on the adsorption-desorption of H2 on a Ca-decorated silicene system (Ca-silicene) based on density functional theory calculations. Our study demonstrates that nine H2 molecules per Ca atom can be adsorbed and 6.4 ...

We investigated theoretically the hydrogen permeability and selectivity of a porous silicene membrane via first-principles calculations. The subnanometer pores of the silicene membrane are designed as divacancy defects with octagonal and pentagonal rings (585-divacancy). The porous silicene exhibits high selectivity comparable with graphene-based membranes for hydrogen over various gas molecule...

Silicene is an exciting two-dimensional material that shares many of graphene's electronic properties, but differs in its structural buckling. This buckling allows opening a bandgap in silicene through the application of a perpendicular electric field. Here we show that this buckling also enables highly effective modulation of silicene's conductance by means of an in-plane electric field applie...

The mechanical properties of silicene nanostructures subject to tensile loading were studied via a molecular dynamics (MD) simulation. The effects of temperature on Young's modulus and the fracture strain of silicene with armchair and zigzag types were examined. The maximum in-plane stress and the corresponding critical strain of the armchair and the zigzag silicene sheets at 300 K were 8.85 an...

By performing first-principle quantum transport calculations, we predict a giant magnetoresistance in zigzag silicene nanoribbons (ZSiNRs) connecting two semi-infinite silicene electrodes through switch of the edge spin direction of ZSiNRs. Spin-filter efficiency of both the antiferromagnetic and ferromagnetic ZSiNRs is sign-changeable with the bias voltage. Therefore, potential application of ...

Using ab initio methods, we have investigated the structures and stabilities of Si(N) clusters (N ≤ 24) on Ag(111) surface as the initial stage of silicene growth. Unlike the dome-shaped graphene clusters, Si clusters prefer nearly flat structures with low buckling, more stable than directly deposition of the 3D freestanding Si clusters on Ag surface. The p-d hybridization between Ag and Si is ...

Superlattice provides a new approach to enrich the class of materials with novel properties. Here, we report the structural and electronic properties of superlattices made with alternate stacking of two-dimensional hexagonal germanene (or silicene) and a MoS2 monolayer using the first principles approach. The results are compared with those of graphene/MoS2 superlattice. The distortions of the ...

Interlayer interactions perturb the electronic structure of two-dimensional materials and lead to new physical phenomena, such as van Hove singularities and Hofstadter's butterfly pattern. Silicene, the recently discovered two-dimensional form of silicon, is quite unique, in that silicon atoms adopt competing sp(2) and sp(3) hybridization states leading to a low-buckled structure promising rela...