Related papers: Interfaces between buckling phases in Silicene: Ab…
Low-buckled silicene, germanene, and stanene are group$-IV$ graphene allotropes. They form a honeycomb lattice out of two interpenetrating ($A$ and $B$) triangular sublattices that are vertically separated by a small distance $\Delta_z$.…
Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…
Herein, we performed first principle calculation and classical molecular dynamics simulation to study structural optimization, band structure, and mechanical properties of differently stacked multilayer silicene. Several local energy minima…
Silicene, the two-dimensional (2D) allotrope of silicon has very recently attracted a lot of attention. It has a structure that is similar to graphene and it is theoretically predicted to show the same kind of electronic properties which…
We study the interaction of H$_2$, O$_2$, CO, H$_2$O and OH molecules with the vacancy defects of graphene and silicene. Atoms around the bare vacancy reconstruct and specific chemically active sites are created. While H$_2$, O$_2$ and CO…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
Understanding how dislocation structures vary with grain boundary (GB) characters enables accurate controls of interfacial nano-patterns. In this atomistic study, we report the structure-property correlations of Si (001) small angle mixed…
Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…
Grain boundaries (GBs) are defects originating in multi-crystalline silicon during crystal growth for device Si solar cell fabrication. The presence of GBs changes the coordination of Si, making it advantageous for charge carriers to…
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…
We study theoretically the properties of buckled graphene-like materials, such as silicene and germanene, in a strong perpendicular magnetic field and a periodic potential. We analyze how the spin-orbit interaction and the perpendicular…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
Gels are used to design bilayered structures with high residual stresses. The swelling of a thin layer on a compliant substrate leads to compressive stresses. The post-buckling of this layer is investigated experimentally; the wavelengths…
We report the growth of Si nanostructures, either as thin films or nanoparticles, on graphene substrates. The Si nanostructures are shown to be single crystalline, air stable and oxidation resistive, as indicated by the observation of a…
Twisted assemblies of filaments in ropes, cables and bundles are essential structural elements in wide use in macroscopic materials as well as within the cells and tissues of living organisms. We develop the unique, non-linear elastic…
Silicene and Graphene are similar and have $\pi$-$\pi^*$ bands. However band width in silicene is only a third of graphene. It results in a substantial increase in the ratio of Hubbard U to band width W, U/W $\sim$ 0.5 in graphene to $\sim…
The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…
As graphene became one of the most important materials today, there is a renewed interest on others similar structures. One example is silicene, the silicon analogue of graphene. It share some the remarkable graphene properties, such as the…
We present some computational simulations of graphene-based nanoribbons with a number of half-twists varying from 0 to 4 and two types of defects obtained by removing a single carbon atom from two different sites. Optimized geometries are…
It has long been anticipated that the ultimate in miniature circuitry will be crafted of single atoms. Despite many advances made in scanned probe microscopy studies of molecules and atoms on surfaces, challenges with patterning and limited…