In its freestanding, yet hypothetical form, the Si counterpart of graphene called silicene is predicted to possess massless Dirac fermions and to exhibit an experimentally accessible quantum spin Hall effect. Such interesting electronic properties are not realized in two-dimensional (2D) Si honeycomb lattices prepared recently on metallic substrates where the crystal and hybrid electronic struc...

We demonstrate, using first-principles molecular-dynamics simulations, that oxidation of silicene can easily take place either at low or high oxygen doses, which importantly helps clarify previous inconsistent reports on the oxidation of silicene on the Ag(111) substrate. We show that, while the energy barrier for an O2 molecule reacting with a Si atom strongly depends on the position and orien...

Silicene, a two-dimensional honeycomb network of silicon atoms like graphene, holds great potential as a key material in the next generation of electronics; however, its use in more demanding applications is prevented because of its instability under ambient conditions. Here we report three types of bilayer silicenes that form after treating calcium-intercalated monolayer silicene (CaSi2) with ...

The effects of strain, charge doping, and external electric field on the electronic structure of a free-standing silicene layer decorated by hydrogen atoms are studied by first-principles density functional theory. Various phases, including insulating, metallic, spin-polarized, and half-metallic have been found, depending on these external factors. The most efficient way of switching the system...

We measured the phonon dispersion of silicene (monolayer Si with a honeycomb lattice) on ZrB2(0 0 0 1) using high-resolution electron energy loss spectroscopy. The measured phonon dispersion was compared with ab initio density functional theory calculations for a silicene model with [Formula: see text] periodicity of the substrate. The most stable [Formula: see text] silicene structure, which i...

The interface stability of hybrid silicene/fluorosilicene nanoribbons (SFNRs) has been investigated by using density functional theory calculations, where fluorosilicene is the fully fluorinated silicene. It is found that the diffusion of F atoms at the zigzag and armchair interfaces of SFNRs is endothermic, and the corresponding minimum energy barriers are respectively 1.66 and 1.56 eV, which ...

UNLABELLED We perform first-principles calculations of mechanical and electronic properties of silicene under uniaxial strains. Poisson's ratio and the rigidity of silicene show strong chirality dependence under large uniaxial strains. The ultimate strains of silicene with uniaxial strain are smaller than those with biaxial strain. We find that uniaxial strains induce Dirac point deviation from...

The investigation of the vibrational properties of epitaxial silicene and two-dimensional (2D) Si structures on the silver(111) surface aims for a better understanding of the structural differences and of the simplification of the seemingly complex phase diagrams reported over the last years. The spectral signatures of the main silicene phases epitaxially grown on Ag(111) were obtained using in...

Electronic and optical properties of 2D models of graphene, boron nitride (BN), silicene, SiC, and phosphorene functionalized with pyrazinamide (PZA), a front line antitubercular chemotherapeutic, are investigated using cluster models and density functional theory with van der Waals dispersion corrections and including solvent effects. PZA favors covalent functionalization onto silicene and SiC...

In 2003, physicists from the University of Manchester isolated flakes of graphene, a single layer of carbon atoms arranged in a honeycomb. The researchers described their methods in 2004 (1), and in 2010 they were awarded the Nobel Prize in Physics for discovering the wonder substance. Since then, researchers have shown that the 2D carbon material conducts electricity and is stronger than steel...