Related papers: Interfaces between buckling phases in Silicene: Ab…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
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…
Lattice defects are inevitably present in two-dimensional materials, with direct implications on their physical and chemical properties. We show that the formation energy of a lattice defect in buckled two-dimensional crystals is not…
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the…
Topological defects are crucial to the thermodynamics and structure of condensed matter systems. For instance, when incorporated into crystalline membranes like graphene, disclinations with positive and negative topological charge…
When epitaxial graphene layers are formed on SiC(0001), the first carbon layer (known as the "buffer layer"), while relatively easy to synthesize, does not have the desirable electrical properties of graphene. The conductivity is poor due…
We investigate charge transport of pn and npn junctions made from silicene, Si analogue of graphene. The conductance shows the distinct gate-voltage dependences peculiar to the topological and non-topological phases, where the topological…
Silicene, the silicon equivalent of graphene, is attracting increasing scientific and technological attention in view of the exploitation of its exotic electronic properties. This novel material has been theoretically predicted to exist as…
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…
Buckling is one of the most common phenomena in atomic-thick layered structures like graphene. While the buckling phenomenon usually causes disaster for most nano-devices, we illustrate one positive application of the buckled graphene for…
Twisted and rope-like assemblies of filamentous molecules are common and vital structural elements in cells and tissue of living organisms. We study the intrinsic frustration occurring in these materials between the two-dimensional…
We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a…
The adequate interpretation of scanning tunneling microscopy (STM) images of the clean Si(001) surface is presented. We have performed both STM observations and {\it ab initio} simulations of STM images for buckled dimers on the clean…
In layered materials, a common mode of deformation involves buckling of the layers under tensile deformation in the direction perpendicular to the layers. The instability mechanism, which operates in elastic materials from geological to…
In the presence of a finite interlayer displacement field bilayer graphene has an energy gap that is dependent on stacking and largest for the stable AB and BA stacking arrangements. When the relative orientations between layers are twisted…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
The generalized tight-binding model has been developed to thoroughly explore the essential electronic and optical properties of AB-bt bilayer silicene. They are greatly diversified by the buckled structure, stacking configuration,…
We present a first-principles study of effects of small biaxial strain ($|\varepsilon|\le 5\%$) and perpendicular electric field (E-field) on the electronic and phonon properties of low-buckled silicene and germanene. With an increase of…
Heteroepitaxial strain can be a controlling factor in the lateral dimensions of 1-D nanostructures. Bi nanolines on Si(001) have an atomic structure which involves a large sub-surface reconstruction, resulting in a strong elastic coupling…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…