Related papers: Strain engineering on graphene towards tunable and…
We perform molecular dynamics simulations to investigate the effect of hydrogenation on the Poisson's ratio of graphene. It is found that the value for Poisson's ratio in graphene can be effectively tuned from positive to negative by…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
We predict the stability of a new extended two-dimensional hydrocarbon on the basis of first-principles total energy calculations. The compound that we call graphane is a fully saturated hydrocarbon derived from a single graphene sheet with…
The electronic properties of two-dimensional materials and their heterostructures can be dramatically altered by varying the relative angle between the layers. This makes it theoretically possible to realize a new class of twistable…
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD)…
Graphene is an ultrathin material, which allows us to control surface phenomena by means of field-effect gating. Among various surface phenomena, photo-oxidation is known to be a facile method to largely control the electronic structure of…
An increasing number of papers propose routes to implement thermal counterparts of electronic rectification. These schemes are mainly based on combinations of crystal anharmonicity and broken mirror symmetry. With respect to graphene,…
Electronic band structures in hydrogenated graphene are theoretically investigated by means of first-principle calculations and an effective tight-binding model. It is shown that regularly designed hydrogenation to graphene gives rise to a…
We achieve fine tuning of graphene effective doping by applying ultrahigh pressures (> 10 GPa) using Atomic Force Microscopy (AFM) diamond tips. Specific areas in graphene flakes are irreversibly flattened against a SiO2 substrate. Our work…
2D crystals, such as graphene, exhibit the higher strength and stiffness of any other known man-made or natural material. So far, this assertion has been primarily based on modelling predictions and on bending experiments in combination…
Indentation experiments on graphene membranes pre-stressed by hydrostatic pressure show an increase in effective elastic modulus from 300 N/m in non pressurized membranes to 700 N/m for pre-strains above 0.5 %. This pronounced dependence of…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
Graphene, dubbed as a two-dimensional material represents the topological concept of "surface" embedded in a three-dimensional space. This regard enables to employ existing theories/tools in topology to understand different…
Angle-twisting engineering has emerged as a powerful tool for modulating electronic properties in van der Waals heterostructures. Recent theoretical works have predicted the modulation of spin texture in graphene-based heterostructures by…
As most materials available in macroscopic quantities, graphene appears in a polycrystalline form and thus contains grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene…
We propose a mechanism to control the interaction between adsorbates on graphene. The interaction between a pair of adsorbates---the change in adsorption energy of one adsorbate in the presence of another---is dominated by the interaction…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
We delineate a general theoretical framework to determine the substrate-regulated graphene morphology through energy minimization. We then apply such a framework to study the graphene morphology on a substrate with periodic surface grooves.…