Because of its unique physical properties, graphene, a 2D honeycomb arrangement of carbon atoms, has attracted tremendous attention. Silicene, the graphene equivalent for silicon, could follow this trend, opening new perspectives for applications, especially due to its compatibility with Si-based electronics. Silicene has been theoretically predicted as a buckled honeycomb arrangement of Si ato...

In this paper, we study the effect of single Boron/Nitrogen impurityatom on electronic properties of a silicene nano flake. Our calculations are basedon density functional theory by using Gaussian package. Here, one Si atom insilicene nano flake substitutes with a Boron/Nitrogen atom. The results show thatsubstitution of one Si atom with single Boron/Nitrogen atom increases distanceof impurity ...

Silicene is a monolayer of silicon atoms forming a two-dimensional honeycomb lattice, which shares almost every remarkable property with graphene. The low-energy structure of silicene is described by Dirac electrons with relatively large spin-orbit interactions due to its buckled structure. The key observation is that the band structure is controllable by applying electric field to silicene. We...

Hydrogenation of free-standing silicene, the two-dimensional allotrope of silicon, is investigated in detail using first-principles methods and compared with the adsorption of H atoms on graphene. Similarly to graphene, chemisorption of a single H atom on silicene induces the formation of a semilocalized state around the adatom, a sharp peak in the density of states at the Fermi level which act...

Electronic structure calculations based on density functional theory find a presence of noticeable interlayer van der Waal interaction in a hybrid bilayer consisting of a silicene and SiC monolayer sheet with the binding energy of 45 meV per atom. This interlayer interaction also leads to significant changes in the nature of chemical bonding, thereby inducing a curvature in the erstwhile planar...

The electronic properties of silicene are distinct from both the conventional two dimensional electron gas and the famous graphene due to strong spin orbit interaction and the buckled structure. Silicene has the potential to overcome limitations encountered for graphene, in particular the zero band gap and weak spin orbit interaction. We demonstrate a valley polarized quantum Hall effect and to...

Ca-Intercalated Layered Silicene (CaSi2) with Deformed Buckled Structure In article number 2101752, Tsukasa Terada, Yoshiaki Nakamura, and co-workers reveal that in epitaxial film of Ca intercalated layered silicene, CaSi2 on Si substrate, the silicene buckled structure is deformed through control Ca/Si ratio. This deformation causes giant enhancement Seebeck coefficient due to band change, lea...

Starting from symmetry considerations and the tight-binding method in combination with first-principles calculation, we systematically derive the low-energy effective Hamiltonian involving spin-orbit coupling (SOC) for silicene. This Hamiltonian is very general because it applies not only to silicene itself but also to the low-buckled counterparts of graphene for the other group-IVA elements Ge...

The electronic structures and band gaps of silicene (the Si analogue of graphene) adsorbed with halogen elements are studied using the density functional theory based screened exchange local density approximation method. It is found that the band gaps of silicene adsorbed with F, Cl, Br and I have a nonmonotonic change as the periodic number of the halogen elements increases. This is attributed...

The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease buckling degree structure caused by interaction between dopant Si in layer plane which is quite strong. In some TM-silicenes, parallel bands corresponding van Hove singular...