Related papers: Efficient structural relaxation of polycrystalline…
We present ab initio theory for electron reflection spectroscopy of few-layer graphene for arbitrary angles of incidence. The inelastic effects are included in a consistent way using the optical potential retrieved from ab initio…
Thin membranes, such as monolayer graphene of monoatomic thickness, are bound to exhibit lateral buckling under uniaxial tensile loading that impairs its mechanical behaviour. In this work, we have developed an experimental device to…
Over the past twenty years, the field of plasmonics has been revolutionized with the isolation and utilization of two--dimensional materials, particularly graphene. Consequently there is significant interest in rapid, robust, and highly…
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even…
Both van der Waals corrected density functional theory and classical calculations show that the potential relief of interaction energy between layers of graphite and few-layer graphene can be described by a simple expression containing only…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
We present a new fabrication method for epitaxial graphene on SiC which enables the growth of ultra-smooth defect- and bilayer-free graphene sheets with an unprecedented reproducibility, a necessary prerequisite for wafer-scale fabrication…
Position measurements at the quantum level are vital for many applications, but also challenging. Typically, methods based on optical phase shifts are used, but these methods are often weak and difficult to apply to many materials. An…
Mechanical cantilevers are central to nanotechnology, with ultimate sensitivity achieved at the atomic limit, where low bending rigidity makes stability the fundamental challenge. Here, we introduce a wrinkle-induced stiffening approach…
Central to most applications involving monolayer graphene is its mechanical response under various stress states. To date most of the work reported is of theoretical nature and refers to tension and compression loading of model graphene.…
We describe the results of atomic-level stick-slip friction measurements performed on chemically-modified graphite, using atomic force microscopy (AFM). Through detailed molecular dynamics simulations, coarse-grained simulations, and…
This work develops a unified framework for inferring, representing, and statistically characterizing an anisotropic strength surface directly from molecular dynamics data. Large-scale tensile loading simulations are used to generate failure…
Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report on a novel chemical-free mechanism of graphene exfoliation from…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
Graphene, the first true two-dimensional material still reveals the most remarkable transport properties among the growing class of two-dimensional materials. Although many studies have investigated fundamental scattering processes, the…
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…
An ordinary state-based peridynamic material model is proposed for single sheet graphene. The model is calibrated using coarse grained molecular dynamics simulations. The coarse graining method allows the dependence of bond force on bond…
Two-dimensional (2D) materials such as graphene offer a variety of outstanding properties for a wide range of applications. Their transport properties in particular present a rich field of study. However, the studies of transport properties…
Graphene's exceptional mechanical properties, including its highest-known stiffness (1 TPa) and strength (100 GPa) have been exploited for various structural applications. However, graphene is also known to be quite brittle, with…
Graphene has shown great potentials for high-speed photodetection. Yet, the responsivities of graphene-based high-speed photodetectors are commonly limited by the weak effective absorption of atomically thin graphene. Here, we propose and…