Related papers: Multilayer silicene: structure, electronics, and m…

This work presents a theoretical study of the structural and electronic properties of bilayered silicon films under in-plane biaxial strain/stress using density functional theory. Atomic structures of the two-dimensional silicon films are…

We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…

Controlling the bandstructure of Dirac materials is of wide interest in current research but has remained an outstanding challenge for systems such as monolayer graphene. In contrast, Bernal bilayer graphene (BLG) offers a highly flexible…

We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…

In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…

The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…

We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate the thermal transport of silicene bilayers within the framework of equilibrium molecular dynamics simulations. The…

We study the ground state properties of an ABA-stacked trilayer graphene. The low energy band structure can be described by a combination of both a linear and a quadratic particle-hole symmetric dispersions, reminiscent of monolayer- and…

We study how the electronic structure of the bilayer graphene (BLG) is changed by electric field and strain from {\it ab initio} density-functional calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal stacked…

We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…

We study the geometric and electronic structures of silicene monolayer using density functional theory based calculations. The electronic structures of silicene show that it is a semi-metal and the charge carriers in silicene behave like…

Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…

A perpendicular electric field breaks the layer symmetry of Bernal-stacked bilayer graphene, resulting in the opening of a band gap and a modification of the effective mass of the charge carriers. Using scanning tunneling microscopy and…

We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…

Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…

We study the electrical modulation of the transport properties of silicene constrictions with different geometrical structures by adopting the tight-binding model and non-equilibrium Green's function method. The band structure and…

The generalized tight-binding model, based on the subenvelope functions of distinct sublattices, is developed to investigate the magnetic quantization in sliding bilayer graphenes. The relative shift of two graphene layers induces a…

The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…

Monolayer silicene is a front runner in the 2D-Xene family, which also comprises germanene, stanene, and phosphorene, to name a few, due to its compatibility with current silicon fabrication technology. Here, we investigate the utility of…

Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its monolayers. As a remarkable feature, both the electronic flat bands and the corresponding…