Related papers: Interfaces between buckling phases in Silicene: Ab…

All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…

Using density functional theory and non-equilibrium Greens function technique, we performed theoretical investigations on the structural and transport properties of zigzag silicene nanoribbons with Stone-Wales defect. The calculated…

A thin flat rectangular plate supported on its edges and subjected to in-plane loading exhibits stable post-buckling behaviour. However, the introduction of a nonlinear (softening) elastic foundation may cause the response to become…

Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…

We theoretically investigate the transport properties of a normal-insulator-superconductor (NIS) junction of silicene in the thin barrier limit. Similar to graphene the tunneling conductance in such NIS structure exhibits an oscillatory…

The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

Scanning tunneling microscopy (STM) reveals unusual sharp features in otherwise defect free bismuth nanolines self-assembled on Si(001). They appear as subatomic thin lines perpendicular to the bismuth nanoline at positive biases and as…

One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations…

We propose a spectroscopic method of identifying broken symmetry states of bilayer graphene. We demonstrate theoretically that, in contrast to gapped states, a strained bilayer crystal or nematic phase of the electronic liquid are…

The nonlinear mechanical response of carbon nanotubes, referred to as their "buckling" behavior, is a major topic in the nanotube research community. Buckling means a deformation process in which a large strain beyond a threshold causes an…

Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…

Based on first-principles calculations we showed that superlattices of periodically repeated junctions of hydrogen saturated silicon nanowire segments having different lengths and diameters form multiple quantum well structures. The band…

Graphene, as an atomic-thick ultrasoft membrane, almost has no resistance against out-of-plane deformations and, therefore, it is always wrinkled to a certain degree. Recently, corrugated structures and their effects on the electronic…

Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…

Orbital degeneracy of the electronic conduction band edge in silicon is a potential roadblock to the storage and manipulation of quantum information involving the electronic spin degree of freedom in this host material. This difficulty may…

Using a combination of quantum and classical computational approaches, we model the electronic structure in amorphous silicon in order gain understanding of the microscopic atomic configurations responsible for light induced degradation of…

Bundles of stiff filaments are ubiquitous in the living world, found both in the cytoskeleton and in the extracellular medium. These bundles are typically held together by smaller cross-linking molecules. We demonstrate analytically,…

We present the results of atomistic and ab initio simulation of several different tilt grain boundaries (GB) in silicon. The boundary structures obtained with genetic algorithm turned out to have no coordination defects, i.e. all silicon…

Energetics of Cs defects at Sigma3 grain boundaries of 3C-SiC has been studied using density functional theory to understand the role of the grain boundaries in Cs diffusion and its eventual release from the tristructural isotropic fuel…